2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

C33H50N10O9S — CID 161465096

About 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (PubChem CID 161465096) has the molecular formula C33H50N10O9S and a molecular weight of 762.89 g/mol. Its IUPAC name is 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• PubChem CID: 161465096
• Molecular Formula: C33H50N10O9S
• Molecular Weight: 762.89 g/mol
• Exact Mass: 762.35
• IUPAC Name: 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](N)CS)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C33H50N10O9S/c34-21(18-53)30(50)39-16-26(45)37-11-5-4-9-23-32(52)43-22(10-6-12-38-33(35)36)31(51)40-17-27(46)41-24(15-28(47)48)25(44)14-20(29(49)42-23)13-19-7-2-1-3-8-19/h1-3,7-8,20-24,53H,4-6,9-18,34H2,(H,37,45)(H,39,50)(H,40,51)(H,41,46)(H,42,49)(H,43,52)(H,47,48)(H4,35,36,38)/t20-,21+,22-,23-,24-/m0/s1
• InChIKey: AUZPOIGDWAPTFT-HTUFRPJOSA-N
• XLogP: -3.42
• TPSA: 319.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.89
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (CID 161465096) is 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](N)CS)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The InChIKey is AUZPOIGDWAPTFT-HTUFRPJOSA-N. The full InChI is InChI=1S/C33H50N10O9S/c34-21(18-53)30(50)39-16-26(45)37-11-5-4-9-23-32(52)43-22(10-6-12-38-33(35)36)31(51)40-17-27(46)41-24(15-28(47)48)25(44)14-20(29(49)42-23)13-19-7-2-1-3-8-19/h1-3,7-8,20-24,53H,4-6,9-18,34H2,(H,37,45)(H,39,50)(H,40,51)(H,41,46)(H,42,49)(H,43,52)(H,47,48)(H4,35,36,38)/t20-,21+,22-,23-,24-/m0/s1.

What are the key properties of 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid has a molecular weight of 762.89 g/mol, XLogP of -3.42, 17 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is sourced from PubChem (CID 161465096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).