1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide

C27H36N8O5 — CID 134692536

About 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide

1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide (PubChem CID 134692536) has the molecular formula C27H36N8O5 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
• PubChem CID: 134692536
• Molecular Formula: C27H36N8O5
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.28
• IUPAC Name: 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)C1CCCCN1C(=O)C(N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21?,22-,23?/m0/s1
• InChIKey: YDMBNDUHUNWWRP-KOENEWCDSA-N
• XLogP: 1.02
• TPSA: 212.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide?

The IUPAC name of 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide (CID 134692536) is 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)C1CCCCN1C(=O)C(N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide?

The InChIKey is YDMBNDUHUNWWRP-KOENEWCDSA-N. The full InChI is InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21?,22-,23?/m0/s1.

What are the key properties of 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide?

1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide has a molecular weight of 552.64 g/mol, XLogP of 1.02, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 134692536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).