{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-(3-{2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethoxy}propanamido)-3-methylbutanamido]pentanamido]phenyl}methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1³,³².1³,³³.1⁶,⁹.1¹²,¹⁶.0¹⁸,²².0²⁹,³⁶.0³¹,³⁵]hentetracontan-20-yl]propyl]carbamate



Compound number:
MolPort-046-836-664
CAS number: 2130869-18-8
IUPAC:
{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-(3-{2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethoxy}propanamido)-3-methylbutanamido]pentanamido]phenyl}methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1³,³².1³,³³.1⁶,⁹.1¹²,¹⁶.0¹⁸,²².0²⁹,³⁶.0³¹,³⁵]hentetracontan-20-yl]propyl]carbamate
IUPAC traditional:
{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-(3-{2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy}propanamido)-3-methylbutanamido]pentanamido]phenyl}methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1³,³².1³,³³.1⁶,⁹.1¹²,¹⁶.0¹⁸,²².0²⁹,³⁶.0³¹,³⁵]hentetracontan-20-yl]propyl]carbamate
SMILES:
CO[C@H]1[C@@H](C[C@H](O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN3C(=O)C=CC3=O)C(C)C)cc2)O[C@H]2C[C@H]3O[C@H](C[C@@H](C)C3=C)CC[C@@H]3O[C@H](CC3=C)CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@H]12)O[C@@H]7[C@@H]6O3)[C@H]5O4 |r,c:46,THB:79:80:95.76.97.96:93.82.83,82:81:94.95.76.97:78.79|
InChI key:
ODAGJGZILCZEBN-LHGNNKGASA-N
Molecular formula:
C70H99N7O21
Molecular weight: 1374.59
Solubility: not available

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Supplier Catalogue Data


Catalog: Screening compound Ships out: 15 business days Purity: n/a
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1 mg November 10, 2020 2756.38 USD
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5 mg November 10, 2020 9370.24 USD
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S&H to USA: 60.00 USD
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Supplier Catalogue Data


Catalog: Building blocks Ships out: 9 business days Purity: >98%
Last updated: this month In warehouse: Unverified
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1 mg November 2, 2020 2500.00 USD
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5 mg November 2, 2020 8500.00 USD
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More Information

Compound Identifiers
Compound number: MolPort-046-836-664
CAS number: 2130869-18-8

Names, Synonyms and 3rd Party Identifiers

InChI
InChI: 1S/C70H99N7O21/c1-37(2)59(76-56(80)20-24-88-26-27-89-25-23-77-57(81)17-18-58(77)82)67(84)75-49(8-7-22-72-68(71)85)66(83)74-42-11-9-41(10-12-42)36-90-69(86)73-35-44(79)32-54-60(87-6)48-31-43(78)30-46-14-16-51-61(93-46)65-64-63(95-51)62-55(96-64)34-70(97-62,98-65)21-19-47-29-39(4)50(91-47)15-13-45-28-38(3)40(5)52(92-45)33-53(48)94-54/h9-12,17-18,37-38,44-55,59-65,79H,4-5,7-8,13-16,19-36H2,1-3,6H3,(H,73,86)(H,74,83)(H,75,84)(H,76,80)(H3,71,72,85)/t38-,44+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55-,59+,60-,61+,62+,63+,64-,65+,70+/m1/s1
InChI key: ODAGJGZILCZEBN-LHGNNKGASA-N

Calculated Properties
Molecular formula: C70H99N7O21
Molecular weight: 1374.59

Other

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2020 MolPort, v3.95, release date 18-10-2020 14:00 (+0200). All rights reserved.
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