N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide

C21H27N7O3 — CID 71452596

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide (PubChem CID 71452596) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide
• PubChem CID: 71452596
• Molecular Formula: C21H27N7O3
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.22
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccncc1
• InChI: InChI=1S/C21H27N7O3/c22-18(29)17(13-14-5-2-1-3-6-14)28-20(31)16(7-4-10-26-21(23)24)27-19(30)15-8-11-25-12-9-15/h1-3,5-6,8-9,11-12,16-17H,4,7,10,13H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1
• InChIKey: KJQLFWFSUWLKIQ-IRXDYDNUSA-N
• XLogP: -0.55
• TPSA: 178.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide (CID 71452596) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccncc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide?

The InChIKey is KJQLFWFSUWLKIQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N7O3/c22-18(29)17(13-14-5-2-1-3-6-14)28-20(31)16(7-4-10-26-21(23)24)27-19(30)15-8-11-25-12-9-15/h1-3,5-6,8-9,11-12,16-17H,4,7,10,13H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1.

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

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of -0.55, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 71452596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).