(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid

C22H31N7O8 — CID 131710598

About (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 131710598) has the molecular formula C22H31N7O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 131710598
• Molecular Formula: C22H31N7O8
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.22
• IUPAC Name: (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: N/C(=N\CCC[C@H](NC(=O)CCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)N[N+](=O)[O-]
• InChI: InChI=1S/C22H31N7O8/c23-21(27-29(35)36)24-11-4-8-16(19(31)28-13-5-9-17(28)20(32)33)26-18(30)10-12-25-22(34)37-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,25,34)(H,26,30)(H,32,33)(H3,23,24,27)/t16-,17-/m0/s1
• InChIKey: DHPPCJDJDNXPIE-IRXDYDNUSA-N
• XLogP: -0.26
• TPSA: 218.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 131710598) is (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid is N/C(=N\CCC[C@H](NC(=O)CCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)N[N+](=O)[O-].

What is the InChIKey of (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DHPPCJDJDNXPIE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31N7O8/c23-21(27-29(35)36)24-11-4-8-16(19(31)28-13-5-9-17(28)20(32)33)26-18(30)10-12-25-22(34)37-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,25,34)(H,26,30)(H,32,33)(H3,23,24,27)/t16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 521.53 g/mol, XLogP of -0.26, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131710598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).