(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

C26H34N6O6S — CID 175707125

About (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175707125) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175707125
• Molecular Formula: C26H34N6O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.23
• IUPAC Name: (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C26H34N6O6S/c27-25(28)29-13-7-12-19(22(33)31-21(16-39)24(35)36)30-23(34)20(14-17-8-3-1-4-9-17)32-26(37)38-15-18-10-5-2-6-11-18/h1-6,8-11,19-21,39H,7,12-16H2,(H,30,34)(H,31,33)(H,32,37)(H,35,36)(H4,27,28,29)/t19-,20+,21-/m0/s1
• InChIKey: JVBATXAKGGGXNT-HBMCJLEFSA-N
• XLogP: 0.56
• TPSA: 198.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 175707125) is (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is JVBATXAKGGGXNT-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H34N6O6S/c27-25(28)29-13-7-12-19(22(33)31-21(16-39)24(35)36)30-23(34)20(14-17-8-3-1-4-9-17)32-26(37)38-15-18-10-5-2-6-11-18/h1-6,8-11,19-21,39H,7,12-16H2,(H,30,34)(H,31,33)(H,32,37)(H,35,36)(H4,27,28,29)/t19-,20+,21-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 558.66 g/mol, XLogP of 0.56, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175707125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).