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4-({1-[(6-amino-1-{2-[(1-{[1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanoic acid



Compound number:
MolPort-044-559-926
CAS number: 39379-15-2; 58889-67-1
IUPAC:
4-({1-[(6-amino-1-{2-[(1-{[1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanoic acid
IUPAC traditional:
4-({1-[(6-amino-1-{2-[(1-{[1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanoic acid
SMILES:
[#6]-[#6]-[#6](-[#6])-[#6](-[#7]-[#6](=O)-[#6](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O
InChI key:
PCJGZPGTCUMMOT-UHFFFAOYSA-N
Molecular formula:
C78H121N21O20
Molecular weight: 1672.953
Solubility: not available

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More Information

Compound Identifiers
Compound number: MolPort-044-559-926
CAS number: 39379-15-2; 58889-67-1

Names, Synonyms and 3rd Party Identifiers

InChI
InChI: 1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)
InChI key: PCJGZPGTCUMMOT-UHFFFAOYSA-N

Calculated Properties
Molecular formula: C78H121N21O20
Molecular weight: 1672.953

Other

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