5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide

C32H38FN5O3 — CID 98369641

About 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide

5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide (PubChem CID 98369641) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
• PubChem CID: 98369641
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
• SMILES: CCNC(=O)Nc1ccc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
• InChI: InChI=1S/C32H38FN5O3/c1-3-27(24-9-6-5-7-10-24)31(40)38-18-8-17-37(19-20-38)29-16-15-26(36-32(41)34-4-2)21-28(29)30(39)35-22-23-11-13-25(33)14-12-23/h5-7,9-16,21,27H,3-4,8,17-20,22H2,1-2H3,(H,35,39)(H2,34,36,41)/t27-/m0/s1
• InChIKey: FSRIXGLJCZCGHU-MHZLTWQESA-N
• XLogP: 5.13
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The IUPAC name of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide (CID 98369641) is 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide.

What is the SMILES notation for 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The canonical SMILES for 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide is CCNC(=O)Nc1ccc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1.

What is the InChIKey of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

The InChIKey is FSRIXGLJCZCGHU-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-3-27(24-9-6-5-7-10-24)31(40)38-18-8-17-37(19-20-38)29-16-15-26(36-32(41)34-4-2)21-28(29)30(39)35-22-23-11-13-25(33)14-12-23/h5-7,9-16,21,27H,3-4,8,17-20,22H2,1-2H3,(H,35,39)(H2,34,36,41)/t27-/m0/s1.

What are the key properties of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide?

5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide has a molecular weight of 559.69 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 98369641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).