(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid

C35H45N9O6S — CID 129012462

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 129012462) has the molecular formula C35H45N9O6S and a molecular weight of 719.87 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 129012462
• Molecular Formula: C35H45N9O6S
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.32
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid
• SMILES: C[C@@H](Nc1ccccn1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C35H45N9O6S/c1-22(40-29-16-8-9-17-38-29)30(45)44-28(21-51)33(48)43-27(20-24-13-6-3-7-14-24)32(47)42-26(19-23-11-4-2-5-12-23)31(46)41-25(34(49)50)15-10-18-39-35(36)37/h2-9,11-14,16-17,22,25-28,51H,10,15,18-21H2,1H3,(H,38,40)(H,41,46)(H,42,47)(H,43,48)(H,44,45)(H,49,50)(H4,36,37,39)/t22-,25+,26+,27+,28-/m1/s1
• InChIKey: FXOYJFYAASAICA-HMZHQOCUSA-N
• XLogP: 0.37
• TPSA: 243.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid (CID 129012462) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid is C[C@@H](Nc1ccccn1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is FXOYJFYAASAICA-HMZHQOCUSA-N. The full InChI is InChI=1S/C35H45N9O6S/c1-22(40-29-16-8-9-17-38-29)30(45)44-28(21-51)33(48)43-27(20-24-13-6-3-7-14-24)32(47)42-26(19-23-11-4-2-5-12-23)31(46)41-25(34(49)50)15-10-18-39-35(36)37/h2-9,11-14,16-17,22,25-28,51H,10,15,18-21H2,1H3,(H,38,40)(H,41,46)(H,42,47)(H,43,48)(H,44,45)(H,49,50)(H4,36,37,39)/t22-,25+,26+,27+,28-/m1/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 719.87 g/mol, XLogP of 0.37, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 129012462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).