N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide

C31H38FN3O4 — CID 58738127

IUPACN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
SMILESCCOc1cc(OC(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C31H38FN3O4/c1-5-38-26-17-23(18-27(19-26)39-20(2)3)31(37)35-29(16-22-9-7-6-8-10-22)28(33)15-21(4)30(36)34-25-13-11-24(32)12-14-25/h6-14,17-21,28-29H,5,15-16,33H2,1-4H3,(H,34,36)(H,35,37)/t21-,28+,29+/m1/s1
InChIKeyPQWVARKXKZGVFP-AUDJAPFVSA-N
MW535.66 g/mol
LogP5.34
Rot. Bonds13

About N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide (PubChem CID 58738127) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
PubChem CID58738127
Molecular FormulaC31H38FN3O4
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
SMILESCCOc1cc(OC(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C31H38FN3O4/c1-5-38-26-17-23(18-27(19-26)39-20(2)3)31(37)35-29(16-22-9-7-6-8-10-22)28(33)15-21(4)30(36)34-25-13-11-24(32)12-14-25/h6-14,17-21,28-29H,5,15-16,33H2,1-4H3,(H,34,36)(H,35,37)/t21-,28+,29+/m1/s1
InChIKeyPQWVARKXKZGVFP-AUDJAPFVSA-N
XLogP5.34
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
CID 58737832
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
CID 58738017
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-propan-2-yloxybenzamide
CID 58738131
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3,5-diethoxybenzamide
CID 142843469
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 58737931
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(2-methylpropyl)pyrrolidine-1-carbonyl]benzamide
CID 58737812
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 58738099
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 58737881
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
CID 58737923
[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium
CID 142843890

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide?
The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide (CID 58738127) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide is CCOc1cc(OC(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide?
The InChIKey is PQWVARKXKZGVFP-AUDJAPFVSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-5-38-26-17-23(18-27(19-26)39-20(2)3)31(37)35-29(16-22-9-7-6-8-10-22)28(33)15-21(4)30(36)34-25-13-11-24(32)12-14-25/h6-14,17-21,28-29H,5,15-16,33H2,1-4H3,(H,34,36)(H,35,37)/t21-,28+,29+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide?
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide has a molecular weight of 535.66 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide is sourced from PubChem (CID 58738127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).