(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C21H38N6O3 — CID 15341983

About (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 15341983) has the molecular formula C21H38N6O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 15341983
• Molecular Formula: C21H38N6O3
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.30
• IUPAC Name: (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(CC(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)C1CCCCC1
• InChI: InChI=1S/C21H38N6O3/c1-24-17(15-7-3-2-4-8-15)13-19(29)27-12-6-10-18(27)20(30)26-16(14-28)9-5-11-25-21(22)23/h14-18,24H,2-13H2,1H3,(H,26,30)(H4,22,23,25)/t16-,17?,18-/m0/s1
• InChIKey: YXQDQFIKBMGSMS-RGBJRUIASA-N
• XLogP: 0.27
• TPSA: 142.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 15341983) is (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CNC(CC(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)C1CCCCC1.

What is the InChIKey of (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is YXQDQFIKBMGSMS-RGBJRUIASA-N. The full InChI is InChI=1S/C21H38N6O3/c1-24-17(15-7-3-2-4-8-15)13-19(29)27-12-6-10-18(27)20(30)26-16(14-28)9-5-11-25-21(22)23/h14-18,24H,2-13H2,1H3,(H,26,30)(H4,22,23,25)/t16-,17?,18-/m0/s1.

What are the key properties of (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 0.27, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15341983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).