3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid

C76H92N16O23S2 — CID 59481146

About 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid

3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid (PubChem CID 59481146) has the molecular formula C76H92N16O23S2 and a molecular weight of 1661.79 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid
• PubChem CID: 59481146
• Molecular Formula: C76H92N16O23S2
• Molecular Weight: 1661.79 g/mol
• Exact Mass: 1660.60
• IUPAC Name: 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid
• SMILES: CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(C)=O)C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
• InChI: InChI=1S/C76H92N16O23S2/c1-37(81-39(3)94)65(104)80-34-60(97)92-25-9-14-59(92)75(114)91-64(38(2)93)76(115)88-54(29-43-33-79-49-13-8-6-11-47(43)49)71(110)90-58-36-117-116-35-57(66(105)77-4)89-69(108)52(27-41-17-21-45(96)22-18-41)83-68(107)51(26-40-15-19-44(95)20-16-40)84-70(109)53(28-42-32-78-48-12-7-5-10-46(42)48)85-72(111)56(31-63(102)103)87-73(112)55(30-62(100)101)86-67(106)50(82-74(58)113)23-24-61(98)99/h5-8,10-13,15-22,32-33,37-38,50-59,64,78-79,93,95-96H,9,14,23-31,34-36H2,1-4H3,(H,77,105)(H,80,104)(H,81,94)(H,82,113)(H,83,107)(H,84,109)(H,85,111)(H,86,106)(H,87,112)(H,88,115)(H,89,108)(H,90,110)(H,91,114)(H,98,99)(H,100,101)(H,102,103)/t37-,38?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1
• InChIKey: VZCSIRKPUGDIHY-SIEKMORZSA-N
• XLogP: -2.85
• TPSA: 602.78 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.79
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid (CID 59481146) is 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid is CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(C)=O)C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1.

What is the InChIKey of 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

The InChIKey is VZCSIRKPUGDIHY-SIEKMORZSA-N. The full InChI is InChI=1S/C76H92N16O23S2/c1-37(81-39(3)94)65(104)80-34-60(97)92-25-9-14-59(92)75(114)91-64(38(2)93)76(115)88-54(29-43-33-79-49-13-8-6-11-47(43)49)71(110)90-58-36-117-116-35-57(66(105)77-4)89-69(108)52(27-41-17-21-45(96)22-18-41)83-68(107)51(26-40-15-19-44(95)20-16-40)84-70(109)53(28-42-32-78-48-12-7-5-10-46(42)48)85-72(111)56(31-63(102)103)87-73(112)55(30-62(100)101)86-67(106)50(82-74(58)113)23-24-61(98)99/h5-8,10-13,15-22,32-33,37-38,50-59,64,78-79,93,95-96H,9,14,23-31,34-36H2,1-4H3,(H,77,105)(H,80,104)(H,81,94)(H,82,113)(H,83,107)(H,84,109)(H,85,111)(H,86,106)(H,87,112)(H,88,115)(H,89,108)(H,90,110)(H,91,114)(H,98,99)(H,100,101)(H,102,103)/t37-,38?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid has a molecular weight of 1661.79 g/mol, XLogP of -2.85, 27 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,19-bis(carboxymethyl)-7,10-bis[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-4-(methylcarbamoyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid is sourced from PubChem (CID 59481146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).