3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(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

C32H52N8O14 — CID 11556812

About 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(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-(2-carboxyethyl)-17-(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 11556812) has the molecular formula C32H52N8O14 and a molecular weight of 772.81 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(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-(2-carboxyethyl)-17-(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: 11556812
• Molecular Formula: C32H52N8O14
• Molecular Weight: 772.81 g/mol
• Exact Mass: 772.36
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(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](CCC(=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/C32H52N8O14/c1-14(2)24-31(53)38-20(13-23(46)47)30(52)34-15(3)26(48)35-19(9-11-22(44)45)29(51)40-25(16(4)41)32(54)37-18(8-10-21(42)43)27(49)36-17(28(50)39-24)7-5-6-12-33/h14-20,24-25,41H,5-13,33H2,1-4H3,(H,34,52)(H,35,48)(H,36,49)(H,37,54)(H,38,53)(H,39,50)(H,40,51)(H,42,43)(H,44,45)(H,46,47)/t15-,16+,17-,18-,19-,20-,24-,25-/m0/s1
• InChIKey: UEJWBQNZJKXYAJ-JVPGISGJSA-N
• XLogP: -4.22
• TPSA: 361.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.81
LogP ≤ 5	-4.22
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-(2-carboxyethyl)-17-(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-(2-carboxyethyl)-17-(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 11556812) is 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(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-(2-carboxyethyl)-17-(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-(2-carboxyethyl)-17-(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](CCC(=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-(2-carboxyethyl)-17-(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 UEJWBQNZJKXYAJ-JVPGISGJSA-N. The full InChI is InChI=1S/C32H52N8O14/c1-14(2)24-31(53)38-20(13-23(46)47)30(52)34-15(3)26(48)35-19(9-11-22(44)45)29(51)40-25(16(4)41)32(54)37-18(8-10-21(42)43)27(49)36-17(28(50)39-24)7-5-6-12-33/h14-20,24-25,41H,5-13,33H2,1-4H3,(H,34,52)(H,35,48)(H,36,49)(H,37,54)(H,38,53)(H,39,50)(H,40,51)(H,42,43)(H,44,45)(H,46,47)/t15-,16+,17-,18-,19-,20-,24-,25-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(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-(2-carboxyethyl)-17-(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 772.81 g/mol, XLogP of -4.22, 14 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-(2-carboxyethyl)-17-(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 11556812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).