3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid

C31H50N8O14 — CID 11527851

About 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid

3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid (PubChem CID 11527851) has the molecular formula C31H50N8O14 and a molecular weight of 758.78 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
• PubChem CID: 11527851
• Molecular Formula: C31H50N8O14
• Molecular Weight: 758.78 g/mol
• Exact Mass: 758.34
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C31H50N8O14/c1-13(2)23-30(52)36-18(11-21(43)44)28(50)33-14(3)25(47)34-17(8-9-20(41)42)27(49)39-24(15(4)40)31(53)37-19(12-22(45)46)29(51)35-16(26(48)38-23)7-5-6-10-32/h13-19,23-24,40H,5-12,32H2,1-4H3,(H,33,50)(H,34,47)(H,35,51)(H,36,52)(H,37,53)(H,38,48)(H,39,49)(H,41,42)(H,43,44)(H,45,46)/t14-,15+,16-,17-,18-,19-,23-,24-/m0/s1
• InChIKey: NZHBWUVBFPHCDZ-DUMQKVSASA-N
• XLogP: -4.61
• TPSA: 361.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.78
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid (CID 11527851) is 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid?

The InChIKey is NZHBWUVBFPHCDZ-DUMQKVSASA-N. The full InChI is InChI=1S/C31H50N8O14/c1-13(2)23-30(52)36-18(11-21(43)44)28(50)33-14(3)25(47)34-17(8-9-20(41)42)27(49)39-24(15(4)40)31(53)37-19(12-22(45)46)29(51)35-16(26(48)38-23)7-5-6-10-32/h13-19,23-24,40H,5-12,32H2,1-4H3,(H,33,50)(H,34,47)(H,35,51)(H,36,52)(H,37,53)(H,38,48)(H,39,49)(H,41,42)(H,43,44)(H,45,46)/t14-,15+,16-,17-,18-,19-,23-,24-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid?

3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid has a molecular weight of 758.78 g/mol, XLogP of -4.61, 13 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid is sourced from PubChem (CID 11527851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).