(4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

C55H68N10O10S2 — CID 11240205

About (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid (PubChem CID 11240205) has the molecular formula C55H68N10O10S2 and a molecular weight of 1093.34 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
• PubChem CID: 11240205
• Molecular Formula: C55H68N10O10S2
• Molecular Weight: 1093.34 g/mol
• Exact Mass: 1092.46
• IUPAC Name: (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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]([C@@H](C)c2c[nH]c3ccccc23)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/C55H68N10O10S2/c1-32(38-29-58-40-23-13-12-22-37(38)40)46-53(72)59-41(24-14-15-25-56)49(68)65-47(33(2)66)54(73)62-43(27-35-18-8-4-9-19-35)51(70)63-45(55(74)75)31-77-76-30-39(57)48(67)60-42(26-34-16-6-3-7-17-34)50(69)61-44(52(71)64-46)28-36-20-10-5-11-21-36/h3-13,16-23,29,32-33,39,41-47,58,66H,14-15,24-28,30-31,56-57H2,1-2H3,(H,59,72)(H,60,67)(H,61,69)(H,62,73)(H,63,70)(H,64,71)(H,65,68)(H,74,75)/t32-,33+,39-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: YPLMANLAHPOVGA-YHFOCHPGSA-N
• XLogP: 1.71
• TPSA: 329.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.34
LogP ≤ 5	1.71
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 (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid (CID 11240205) is (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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]([C@@H](C)c2c[nH]c3ccccc23)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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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 YPLMANLAHPOVGA-YHFOCHPGSA-N. The full InChI is InChI=1S/C55H68N10O10S2/c1-32(38-29-58-40-23-13-12-22-37(38)40)46-53(72)59-41(24-14-15-25-56)49(68)65-47(33(2)66)54(73)62-43(27-35-18-8-4-9-19-35)51(70)63-45(55(74)75)31-77-76-30-39(57)48(67)60-42(26-34-16-6-3-7-17-34)50(69)61-44(52(71)64-46)28-36-20-10-5-11-21-36/h3-13,16-23,29,32-33,39,41-47,58,66H,14-15,24-28,30-31,56-57H2,1-2H3,(H,59,72)(H,60,67)(H,61,69)(H,62,73)(H,63,70)(H,64,71)(H,65,68)(H,74,75)/t32-,33+,39-,41-,42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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 1093.34 g/mol, XLogP of 1.71, 14 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(1H-indol-3-yl)ethyl]-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 11240205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).