(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

C23H31N7O7S — CID 124762465

About (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 124762465) has the molecular formula C23H31N7O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
• PubChem CID: 124762465
• Molecular Formula: C23H31N7O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.20
• IUPAC Name: (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
• SMILES: Cc1cnc2c(S(=O)(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N3CC[C@H](C)C[C@H]3C(=O)O)cccc2c1
• InChI: InChI=1S/C23H31N7O7S/c1-14-8-10-29(18(12-14)22(32)33)21(31)17(6-4-9-25-23(24)27-30(34)35)28-38(36,37)19-7-3-5-16-11-15(2)13-26-20(16)19/h3,5,7,11,13-14,17-18,28H,4,6,8-10,12H2,1-2H3,(H,32,33)(H3,24,25,27)/t14-,17+,18-/m0/s1
• InChIKey: XBDLKMBSCAVLDV-QGTPRVQTSA-N
• XLogP: 0.78
• TPSA: 210.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
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,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (CID 124762465) is (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is Cc1cnc2c(S(=O)(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N3CC[C@H](C)C[C@H]3C(=O)O)cccc2c1.

What is the InChIKey of (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?

The InChIKey is XBDLKMBSCAVLDV-QGTPRVQTSA-N. The full InChI is InChI=1S/C23H31N7O7S/c1-14-8-10-29(18(12-14)22(32)33)21(31)17(6-4-9-25-23(24)27-30(34)35)28-38(36,37)19-7-3-5-16-11-15(2)13-26-20(16)19/h3,5,7,11,13-14,17-18,28H,4,6,8-10,12H2,1-2H3,(H,32,33)(H3,24,25,27)/t14-,17+,18-/m0/s1.

What are the key properties of (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?

(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 549.61 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 124762465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).