N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C33H41N7O4 — CID 94864591

About N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 94864591) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 94864591
• Molecular Formula: C33H41N7O4
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.32
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1
• InChI: InChI=1S/C33H41N7O4/c1-22(2)28(32(44)38-26(19-12-20-36-33(34)35)30(42)37-25-17-10-5-11-18-25)40-31(43)27(21-23-13-6-3-7-14-23)39-29(41)24-15-8-4-9-16-24/h3-11,13-18,22,26-28H,12,19-21H2,1-2H3,(H,37,42)(H,38,44)(H,39,41)(H,40,43)(H4,34,35,36)/t26-,27+,28-/m0/s1
• InChIKey: WFUSENHCPDYHMT-IARZGTGTSA-N
• XLogP: 2.35
• TPSA: 180.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
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-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 94864591) is N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is WFUSENHCPDYHMT-IARZGTGTSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-22(2)28(32(44)38-26(19-12-20-36-33(34)35)30(42)37-25-17-10-5-11-18-25)40-31(43)27(21-23-13-6-3-7-14-23)39-29(41)24-15-8-4-9-16-24/h3-11,13-18,22,26-28H,12,19-21H2,1-2H3,(H,37,42)(H,38,44)(H,39,41)(H,40,43)(H4,34,35,36)/t26-,27+,28-/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 599.74 g/mol, XLogP of 2.35, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 94864591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).