N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide

C32H37FN4O3 — CID 67832610

IUPACN-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide
SMILESCC(=O)N(N1C(=O)[C@H](N(C(N)=O)c2cccc(C)c2)C[C@H](c2ccccc2)CC1c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C32H37FN4O3/c1-21-11-9-16-27(17-21)35(31(34)40)29-20-25(23-12-7-6-8-13-23)19-28(24-14-10-15-26(33)18-24)36(30(29)39)37(22(2)38)32(3,4)5/h6-18,25,28-29H,19-20H2,1-5H3,(H2,34,40)/t25-,28?,29-/m1/s1
InChIKeyFRLCZWYEOJMXKM-RNGWYWFMSA-N
MW544.67 g/mol
LogP6.10
Rot. Bonds5

About N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide

N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide (PubChem CID 67832610) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide
PubChem CID67832610
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC NameN-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide
SMILESCC(=O)N(N1C(=O)[C@H](N(C(N)=O)c2cccc(C)c2)C[C@H](c2ccccc2)CC1c1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C32H37FN4O3/c1-21-11-9-16-27(17-21)35(31(34)40)29-20-25(23-12-7-6-8-13-23)19-28(24-14-10-15-26(33)18-24)36(30(29)39)37(22(2)38)32(3,4)5/h6-18,25,28-29H,19-20H2,1-5H3,(H2,34,40)/t25-,28?,29-/m1/s1
InChIKeyFRLCZWYEOJMXKM-RNGWYWFMSA-N
XLogP6.10
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide (CID 67832610) is N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide is CC(=O)N(N1C(=O)[C@H](N(C(N)=O)c2cccc(C)c2)C[C@H](c2ccccc2)CC1c1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide?
The InChIKey is FRLCZWYEOJMXKM-RNGWYWFMSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-21-11-9-16-27(17-21)35(31(34)40)29-20-25(23-12-7-6-8-13-23)19-28(24-14-10-15-26(33)18-24)36(30(29)39)37(22(2)38)32(3,4)5/h6-18,25,28-29H,19-20H2,1-5H3,(H2,34,40)/t25-,28?,29-/m1/s1.
What are the key properties of N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide?
N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide has a molecular weight of 544.67 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide is sourced from PubChem (CID 67832610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).