(3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid

C69H96N16O16S2 — CID 155411699

About (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid (PubChem CID 155411699) has the molecular formula C69H96N16O16S2 and a molecular weight of 1469.76 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155411699
• Molecular Formula: C69H96N16O16S2
• Molecular Weight: 1469.76 g/mol
• Exact Mass: 1468.66
• IUPAC Name: (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H](C(=O)C(C)(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C69H96N16O16S2/c1-34(2)21-47-61(94)74-30-54(86)77-46(19-20-55(87)88)62(95)80-48(22-35(3)4)66(99)85-57(36(5)6)68(101)82-50(24-39-28-73-45-18-14-12-16-42(39)45)64(97)83-52(58(91)69(8,9)10)31-102-103-32-53(84-60(93)43(70)26-56(89)90)67(100)76-37(7)59(92)78-49(23-38-27-72-44-17-13-11-15-41(38)44)63(96)81-51(65(98)79-47)25-40-29-71-33-75-40/h11-18,27-29,33-37,43,46-53,57,72-73H,19-26,30-32,70H2,1-10H3,(H,71,75)(H,74,94)(H,76,100)(H,77,86)(H,78,92)(H,79,98)(H,80,95)(H,81,96)(H,82,101)(H,83,97)(H,84,93)(H,85,99)(H,87,88)(H,89,90)/t37-,43-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
• InChIKey: CITFWTTVGCOTIB-ULIDHJHISA-N
• XLogP: 0.81
• TPSA: 498.05 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.76
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid (CID 155411699) is (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H](C(=O)C(C)(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The InChIKey is CITFWTTVGCOTIB-ULIDHJHISA-N. The full InChI is InChI=1S/C69H96N16O16S2/c1-34(2)21-47-61(94)74-30-54(86)77-46(19-20-55(87)88)62(95)80-48(22-35(3)4)66(99)85-57(36(5)6)68(101)82-50(24-39-28-73-45-18-14-12-16-42(39)45)64(97)83-52(58(91)69(8,9)10)31-102-103-32-53(84-60(93)43(70)26-56(89)90)67(100)76-37(7)59(92)78-49(23-38-27-72-44-17-13-11-15-41(38)44)63(96)81-51(65(98)79-47)25-40-29-71-33-75-40/h11-18,27-29,33-37,43,46-53,57,72-73H,19-26,30-32,70H2,1-10H3,(H,71,75)(H,74,94)(H,76,100)(H,77,86)(H,78,92)(H,79,98)(H,80,95)(H,81,96)(H,82,101)(H,83,97)(H,84,93)(H,85,99)(H,87,88)(H,89,90)/t37-,43-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid has a molecular weight of 1469.76 g/mol, XLogP of 0.81, 19 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-(2,2-dimethylpropanoyl)-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155411699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).