(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

C56H67N9O10S2 — CID 11378229

About (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid (PubChem CID 11378229) has the molecular formula C56H67N9O10S2 and a molecular weight of 1090.34 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
• PubChem CID: 11378229
• Molecular Formula: C56H67N9O10S2
• Molecular Weight: 1090.34 g/mol
• Exact Mass: 1089.45
• IUPAC Name: (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C56H67N9O10S2/c1-34(66)48-55(73)63-45(30-37-19-9-4-10-20-37)54(72)64-47(56(74)75)33-77-76-32-41(58)49(67)60-43(28-35-15-5-2-6-16-35)52(70)61-44(29-36-17-7-3-8-18-36)53(71)62-46(31-38-24-25-39-21-11-12-22-40(39)27-38)51(69)59-42(50(68)65-48)23-13-14-26-57/h2-12,15-22,24-25,27,34,41-48,66H,13-14,23,26,28-33,57-58H2,1H3,(H,59,69)(H,60,67)(H,61,70)(H,62,71)(H,63,73)(H,64,72)(H,65,68)(H,74,75)/t34-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
• InChIKey: ZWDCQOWLWNRGRH-LWNGEPAASA-N
• XLogP: 1.82
• TPSA: 313.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.34
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	11
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 (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid (CID 11378229) is (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid?

The InChIKey is ZWDCQOWLWNRGRH-LWNGEPAASA-N. The full InChI is InChI=1S/C56H67N9O10S2/c1-34(66)48-55(73)63-45(30-37-19-9-4-10-20-37)54(72)64-47(56(74)75)33-77-76-32-41(58)49(67)60-43(28-35-15-5-2-6-16-35)52(70)61-44(29-36-17-7-3-8-18-36)53(71)62-46(31-38-24-25-39-21-11-12-22-40(39)27-38)51(69)59-42(50(68)65-48)23-13-14-26-57/h2-12,15-22,24-25,27,34,41-48,66H,13-14,23,26,28-33,57-58H2,1H3,(H,59,69)(H,60,67)(H,61,70)(H,62,71)(H,63,73)(H,64,72)(H,65,68)(H,74,75)/t34-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1.

What are the key properties of (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid?

(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid has a molecular weight of 1090.34 g/mol, XLogP of 1.82, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid is sourced from PubChem (CID 11378229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).