(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide

C31H38Cl2F2N4O5 — CID 122689619

IUPAC(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C31H38Cl2F2N4O5/c1-20(2)27(28(41)31(34,35)30(43)36-12-13-39-14-16-44-17-15-39)38-29(42)25(19-21-6-4-3-5-7-21)37-26(40)11-9-22-8-10-23(32)24(33)18-22/h3-8,10,18,20,25,27H,9,11-17,19H2,1-2H3,(H,36,43)(H,37,40)(H,38,42)/t25-,27-/m0/s1
InChIKeyAWJPYJAVRSETTG-BDYUSTAISA-N
MW655.57 g/mol
LogP3.45
Rot. Bonds15

About (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide

(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide (PubChem CID 122689619) has the molecular formula C31H38Cl2F2N4O5 and a molecular weight of 655.57 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
PubChem CID122689619
Molecular FormulaC31H38Cl2F2N4O5
Molecular Weight655.57 g/mol
Exact Mass654.22
IUPAC Name(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C31H38Cl2F2N4O5/c1-20(2)27(28(41)31(34,35)30(43)36-12-13-39-14-16-44-17-15-39)38-29(42)25(19-21-6-4-3-5-7-21)37-26(40)11-9-22-8-10-23(32)24(33)18-22/h3-8,10,18,20,25,27H,9,11-17,19H2,1-2H3,(H,36,43)(H,37,40)(H,38,42)/t25-,27-/m0/s1
InChIKeyAWJPYJAVRSETTG-BDYUSTAISA-N
XLogP3.45
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide 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

4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
CID 122689621
(4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 145185629
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689592
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689577
2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide
CID 146506540
4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134280757
4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 122689509
(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 122689653
(4S)-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-5-phenylpentanamide
CID 15126560
4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
CID 122689601
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[[1-oxo-3-phenyl-1-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propan-2-yl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 137365843

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide (CID 122689619) is (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1.
What is the InChIKey of (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?
The InChIKey is AWJPYJAVRSETTG-BDYUSTAISA-N. The full InChI is InChI=1S/C31H38Cl2F2N4O5/c1-20(2)27(28(41)31(34,35)30(43)36-12-13-39-14-16-44-17-15-39)38-29(42)25(19-21-6-4-3-5-7-21)37-26(40)11-9-22-8-10-23(32)24(33)18-22/h3-8,10,18,20,25,27H,9,11-17,19H2,1-2H3,(H,36,43)(H,37,40)(H,38,42)/t25-,27-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide has a molecular weight of 655.57 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is sourced from PubChem (CID 122689619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).