(3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid

C54H64N10O11S2 — CID 24860058

About (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid

(3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid (PubChem CID 24860058) has the molecular formula C54H64N10O11S2 and a molecular weight of 1093.30 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid
• PubChem CID: 24860058
• Molecular Formula: C54H64N10O11S2
• Molecular Weight: 1093.30 g/mol
• Exact Mass: 1092.42
• IUPAC Name: (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid
• SMILES: CC(=O)N[C@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C54H64N10O11S2/c1-31(65)44-50(72)61-42(28-35-20-10-5-11-21-35)49(71)64-53(54(74)75)77-76-52(57-32(2)66)51(73)62-41(27-34-18-8-4-9-19-34)47(69)59-40(26-33-16-6-3-7-17-33)46(68)60-43(29-36-30-56-38-23-13-12-22-37(36)38)48(70)58-39(45(67)63-44)24-14-15-25-55/h3-13,16-23,30-31,39-44,52-53,56,65H,14-15,24-29,55H2,1-2H3,(H,57,66)(H,58,70)(H,59,69)(H,60,68)(H,61,72)(H,62,73)(H,63,67)(H,64,71)(H,74,75)/t31-,39+,40+,41+,42+,43-,44+,52+,53+/m1/s1
• InChIKey: SYPLAWQFECYGQV-XILZHTRWSA-N
• XLogP: 1.24
• TPSA: 332.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.30
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid?

The IUPAC name of (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid (CID 24860058) is (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid.

What is the SMILES notation for (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid?

The canonical SMILES for (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid is CC(=O)N[C@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid?

The InChIKey is SYPLAWQFECYGQV-XILZHTRWSA-N. The full InChI is InChI=1S/C54H64N10O11S2/c1-31(65)44-50(72)61-42(28-35-20-10-5-11-21-35)49(71)64-53(54(74)75)77-76-52(57-32(2)66)51(73)62-41(27-34-18-8-4-9-19-34)47(69)59-40(26-33-16-6-3-7-17-33)46(68)60-43(29-36-30-56-38-23-13-12-22-37(36)38)48(70)58-39(45(67)63-44)24-14-15-25-55/h3-13,16-23,30-31,39-44,52-53,56,65H,14-15,24-29,55H2,1-2H3,(H,57,66)(H,58,70)(H,59,69)(H,60,68)(H,61,72)(H,62,73)(H,63,67)(H,64,71)(H,74,75)/t31-,39+,40+,41+,42+,43-,44+,52+,53+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid?

(3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid has a molecular weight of 1093.30 g/mol, XLogP of 1.24, 15 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18S,21S,24S)-24-acetamido-12-(4-aminobutyl)-6,18,21-tribenzyl-9-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptazacyclotetracosane-3-carboxylic acid is sourced from PubChem (CID 24860058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).