(4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

C57H68IN9O11S2 — CID 11159176

About (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid (PubChem CID 11159176) has the molecular formula C57H68IN9O11S2 and a molecular weight of 1246.26 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
• PubChem CID: 11159176
• Molecular Formula: C57H68IN9O11S2
• Molecular Weight: 1246.26 g/mol
• Exact Mass: 1245.35
• IUPAC Name: (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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)c2ccc3ccccc3c2)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](Cc2ccc(O)c(I)c2)NC1=O
• InChI: InChI=1S/C57H68IN9O11S2/c1-32(38-22-21-37-17-9-10-18-39(37)29-38)48-55(75)61-42(19-11-12-24-59)51(71)67-49(33(2)68)56(76)64-45(28-36-20-23-47(69)40(58)25-36)53(73)65-46(57(77)78)31-80-79-30-41(60)50(70)62-43(26-34-13-5-3-6-14-34)52(72)63-44(54(74)66-48)27-35-15-7-4-8-16-35/h3-10,13-18,20-23,25,29,32-33,41-46,48-49,68-69H,11-12,19,24,26-28,30-31,59-60H2,1-2H3,(H,61,75)(H,62,70)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H,67,71)(H,77,78)/t32-,33+,41+,42-,43-,44-,45-,46-,48+,49-/m0/s1
• InChIKey: VOCTWSVEDFWPLH-SYJZUZOASA-N
• XLogP: 2.69
• TPSA: 333.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.26
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid (CID 11159176) is (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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)c2ccc3ccccc3c2)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](Cc2ccc(O)c(I)c2)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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 VOCTWSVEDFWPLH-SYJZUZOASA-N. The full InChI is InChI=1S/C57H68IN9O11S2/c1-32(38-22-21-37-17-9-10-18-39(37)29-38)48-55(75)61-42(19-11-12-24-59)51(71)67-49(33(2)68)56(76)64-45(28-36-20-23-47(69)40(58)25-36)53(73)65-46(57(77)78)31-80-79-30-41(60)50(70)62-43(26-34-13-5-3-6-14-34)52(72)63-44(54(74)66-48)27-35-15-7-4-8-16-35/h3-10,13-18,20-23,25,29,32-33,41-46,48-49,68-69H,11-12,19,24,26-28,30-31,59-60H2,1-2H3,(H,61,75)(H,62,70)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H,67,71)(H,77,78)/t32-,33+,41+,42-,43-,44-,45-,46-,48+,49-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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 1246.26 g/mol, XLogP of 2.69, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16R,19S,22S,25S)-25-amino-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxy-3-iodophenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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 11159176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).