(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C24H31N7O9 — CID 131717414

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 131717414) has the molecular formula C24H31N7O9 and a molecular weight of 561.55 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 131717414
• Molecular Formula: C24H31N7O9
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.22
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: N/C(=N\CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)O)N[N+](=O)[O-]
• InChI: InChI=1S/C24H31N7O9/c25-23(28-31(38)39)26-12-4-8-16(22(35)36)27-20(33)17-9-5-13-29(17)21(34)18-10-11-19(32)30(18)24(37)40-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,27,33)(H,35,36)(H3,25,26,28)/t16-,17-,18-/m0/s1
• InChIKey: URYDEFGNHBYCJY-BZSNNMDCSA-N
• XLogP: -0.25
• TPSA: 226.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 131717414) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is N/C(=N\CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)O)N[N+](=O)[O-].

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is URYDEFGNHBYCJY-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H31N7O9/c25-23(28-31(38)39)26-12-4-8-16(22(35)36)27-20(33)17-9-5-13-29(17)21(34)18-10-11-19(32)30(18)24(37)40-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,27,33)(H,35,36)(H3,25,26,28)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 561.55 g/mol, XLogP of -0.25, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 131717414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).