2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid

C38H59N13O11S3 — CID 88918670

About 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid

2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (PubChem CID 88918670) has the molecular formula C38H59N13O11S3 and a molecular weight of 970.17 g/mol. Its IUPAC name is 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• PubChem CID: 88918670
• Molecular Formula: C38H59N13O11S3
• Molecular Weight: 970.17 g/mol
• Exact Mass: 969.36
• IUPAC Name: 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC1=O
• InChI: InChI=1S/C38H59N13O11S3/c39-11-5-4-9-22-33(58)49-25(16-63)36(61)47-21(10-6-12-43-38(41)42)32(57)44-15-28(52)46-24(14-30(54)55)35(60)50-26(17-64)37(62)48-23(13-20-7-2-1-3-8-20)34(59)51-27(31(40)56)18-65-19-29(53)45-22/h1-3,7-8,21-27,63-64H,4-6,9-19,39H2,(H2,40,56)(H,44,57)(H,45,53)(H,46,52)(H,47,61)(H,48,62)(H,49,58)(H,50,60)(H,51,59)(H,54,55)(H4,41,42,43)/t21-,22-,23-,24-,25-,26?,27-/m0/s1
• InChIKey: BAQIWPNRNAZRQE-AOUJTSRRSA-N
• XLogP: -5.51
• TPSA: 403.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.17
LogP ≤ 5	-5.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid (CID 88918670) is 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC1=O.

What is the InChIKey of 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

The InChIKey is BAQIWPNRNAZRQE-AOUJTSRRSA-N. The full InChI is InChI=1S/C38H59N13O11S3/c39-11-5-4-9-22-33(58)49-25(16-63)36(61)47-21(10-6-12-43-38(41)42)32(57)44-15-28(52)46-24(14-30(54)55)35(60)50-26(17-64)37(62)48-23(13-20-7-2-1-3-8-20)34(59)51-27(31(40)56)18-65-19-29(53)45-22/h1-3,7-8,21-27,63-64H,4-6,9-19,39H2,(H2,40,56)(H,44,57)(H,45,53)(H,46,52)(H,47,61)(H,48,62)(H,49,58)(H,50,60)(H,51,59)(H,54,55)(H4,41,42,43)/t21-,22-,23-,24-,25-,26?,27-/m0/s1.

What are the key properties of 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid?

2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid has a molecular weight of 970.17 g/mol, XLogP of -5.51, 15 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid is sourced from PubChem (CID 88918670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).