N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide

C39H50N6O4 — CID 118650001

About N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide

N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide (PubChem CID 118650001) has the molecular formula C39H50N6O4 and a molecular weight of 666.87 g/mol. Its IUPAC name is N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide
• PubChem CID: 118650001
• Molecular Formula: C39H50N6O4
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.39
• IUPAC Name: N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide
• SMILES: C=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)c1ccccc1)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
• InChI: InChI=1S/C39H50N6O4/c1-4-38(5-2,44-34(46)31-22-13-8-14-23-31)36(48)42-32(24-17-27-41-28(3)40)35(47)45-39(25-15-16-26-39)37(49)43-33(29-18-9-6-10-19-29)30-20-11-7-12-21-30/h6-14,18-23,32-33,41H,3-5,15-17,24-27,40H2,1-2H3,(H,42,48)(H,43,49)(H,44,46)(H,45,47)/t32-/m0/s1
• InChIKey: ZZQZSXBBCWXSDX-YTTGMZPUSA-N
• XLogP: 4.59
• TPSA: 154.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide?

The IUPAC name of N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide (CID 118650001) is N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide.

What is the SMILES notation for N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide?

The canonical SMILES for N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide is C=C(N)NCCC[C@H](NC(=O)C(CC)(CC)NC(=O)c1ccccc1)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1.

What is the InChIKey of N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide?

The InChIKey is ZZQZSXBBCWXSDX-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H50N6O4/c1-4-38(5-2,44-34(46)31-22-13-8-14-23-31)36(48)42-32(24-17-27-41-28(3)40)35(47)45-39(25-15-16-26-39)37(49)43-33(29-18-9-6-10-19-29)30-20-11-7-12-21-30/h6-14,18-23,32-33,41H,3-5,15-17,24-27,40H2,1-2H3,(H,42,48)(H,43,49)(H,44,46)(H,45,47)/t32-/m0/s1.

What are the key properties of N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide?

N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide has a molecular weight of 666.87 g/mol, XLogP of 4.59, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S)-5-(1-aminoethenylamino)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide is sourced from PubChem (CID 118650001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).