N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide

C25H37N7O4 — CID 176545440

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 176545440) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 176545440
• Molecular Formula: C25H37N7O4
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.29
• IUPAC Name: N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(C=C=O)NC1CCCCC1
• InChI: InChI=1S/C25H37N7O4/c26-22(34)21(16-17-8-3-1-4-9-17)32-23(35)19(12-7-14-29-25(27)28)31-24(36)20(13-15-33)30-18-10-5-2-6-11-18/h1,3-4,8-9,13,18-21,30H,2,5-7,10-12,14,16H2,(H2,26,34)(H,31,36)(H,32,35)(H4,27,28,29)
• InChIKey: ZLLLLJUNBNCTCH-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 176545440) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(C=C=O)NC1CCCCC1.

What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is ZLLLLJUNBNCTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O4/c26-22(34)21(16-17-8-3-1-4-9-17)32-23(35)19(12-7-14-29-25(27)28)31-24(36)20(13-15-33)30-18-10-5-2-6-11-18/h1,3-4,8-9,13,18-21,30H,2,5-7,10-12,14,16H2,(H2,26,34)(H,31,36)(H,32,35)(H4,27,28,29).

What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide?

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 499.62 g/mol, XLogP of -0.58, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 176545440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).