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

C30H37N7O7S — CID 169444789

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

benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate (PubChem CID 169444789) has the molecular formula C30H37N7O7S and a molecular weight of 639.74 g/mol. Its IUPAC name is benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
• PubChem CID: 169444789
• Molecular Formula: C30H37N7O7S
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.25
• IUPAC Name: benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
• 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)OCc3ccccc3)cccc2c1
• InChI: InChI=1S/C30H37N7O7S/c1-20-13-15-36(25(17-20)29(39)44-19-22-8-4-3-5-9-22)28(38)24(11-7-14-32-30(31)34-37(40)41)35-45(42,43)26-12-6-10-23-16-21(2)18-33-27(23)26/h3-6,8-10,12,16,18,20,24-25,35H,7,11,13-15,17,19H2,1-2H3,(H3,31,32,34)/t20-,24-,25+/m0/s1
• InChIKey: AXELVPUEIVSRLB-KSNOWIBYSA-N
• XLogP: 2.44
• TPSA: 199.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
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 benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?

The IUPAC name of benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate (CID 169444789) is benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate.

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

The canonical SMILES for benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate 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)OCc3ccccc3)cccc2c1.

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

The InChIKey is AXELVPUEIVSRLB-KSNOWIBYSA-N. The full InChI is InChI=1S/C30H37N7O7S/c1-20-13-15-36(25(17-20)29(39)44-19-22-8-4-3-5-9-22)28(38)24(11-7-14-32-30(31)34-37(40)41)35-45(42,43)26-12-6-10-23-16-21(2)18-33-27(23)26/h3-6,8-10,12,16,18,20,24-25,35H,7,11,13-15,17,19H2,1-2H3,(H3,31,32,34)/t20-,24-,25+/m0/s1.

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

benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate has a molecular weight of 639.74 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 169444789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).