(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid

C24H29N7O5S — CID 131977640

About (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 131977640) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 131977640
• Molecular Formula: C24H29N7O5S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.20
• IUPAC Name: (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2Sc2ccccc2)C(=O)O)c1
• InChI: InChI=1S/C24H29N7O5S/c25-24(26)29-16-7-4-6-15(12-16)21(33)28-14-20(32)27-13-18(23(35)36)30-22(34)19-10-5-11-31(19)37-17-8-2-1-3-9-17/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,32)(H,28,33)(H,30,34)(H,35,36)(H4,25,26,29)/t18-,19-/m0/s1
• InChIKey: RMGWVVTVLPLBBK-OALUTQOASA-N
• XLogP: 0.18
• TPSA: 192.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 131977640) is (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2Sc2ccccc2)C(=O)O)c1.

What is the InChIKey of (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is RMGWVVTVLPLBBK-OALUTQOASA-N. The full InChI is InChI=1S/C24H29N7O5S/c25-24(26)29-16-7-4-6-15(12-16)21(33)28-14-20(32)27-13-18(23(35)36)30-22(34)19-10-5-11-31(19)37-17-8-2-1-3-9-17/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,32)(H,28,33)(H,30,34)(H,35,36)(H4,25,26,29)/t18-,19-/m0/s1.

What are the key properties of (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 527.61 g/mol, XLogP of 0.18, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 131977640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).