(2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid

C41H63N13O12 — CID 132941096

About (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid (PubChem CID 132941096) has the molecular formula C41H63N13O12 and a molecular weight of 930.03 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid
• PubChem CID: 132941096
• Molecular Formula: C41H63N13O12
• Molecular Weight: 930.03 g/mol
• Exact Mass: 929.47
• IUPAC Name: (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H]1CCC(=O)NCCCC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C41H63N13O12/c42-15-5-3-11-28(40(65)66)51-36(61)27-13-14-32(56)46-16-6-4-9-24(43)34(59)54-31(21-55)39(64)49-26(12-7-17-47-41(44)45)35(60)52-29(18-22-20-48-25-10-2-1-8-23(22)25)37(62)53-30(19-33(57)58)38(63)50-27/h1-2,8,10,20,24,26-31,48,55H,3-7,9,11-19,21,42-43H2,(H,46,56)(H,49,64)(H,50,63)(H,51,61)(H,52,60)(H,53,62)(H,54,59)(H,57,58)(H,65,66)(H4,44,45,47)/t24-,26+,27-,28+,29+,30+,31+/m1/s1
• InChIKey: KQQIMQYIVCDYKR-VHKIPXMSSA-N
• XLogP: -4.24
• TPSA: 430.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.03
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid (CID 132941096) is (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H]1CCC(=O)NCCCC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid?

The InChIKey is KQQIMQYIVCDYKR-VHKIPXMSSA-N. The full InChI is InChI=1S/C41H63N13O12/c42-15-5-3-11-28(40(65)66)51-36(61)27-13-14-32(56)46-16-6-4-9-24(43)34(59)54-31(21-55)39(64)49-26(12-7-17-47-41(44)45)35(60)52-29(18-22-20-48-25-10-2-1-8-23(22)25)37(62)53-30(19-33(57)58)38(63)50-27/h1-2,8,10,20,24,26-31,48,55H,3-7,9,11-19,21,42-43H2,(H,46,56)(H,49,64)(H,50,63)(H,51,61)(H,52,60)(H,53,62)(H,54,59)(H,57,58)(H,65,66)(H4,44,45,47)/t24-,26+,27-,28+,29+,30+,31+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid has a molecular weight of 930.03 g/mol, XLogP of -4.24, 16 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,5S,8S,11S,14R,23R)-23-amino-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 132941096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).