(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

C33H38Cl2N2O3 — CID 100656375

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H38Cl2N2O3/c1-23(2)27-15-9-10-16-31(27)40-22-32(38)37(21-25-17-18-28(34)29(35)19-25)30(20-24-11-5-3-6-12-24)33(39)36-26-13-7-4-8-14-26/h3,5-6,9-12,15-19,23,26,30H,4,7-8,13-14,20-22H2,1-2H3,(H,36,39)/t30-/m0/s1
InChIKeyVMLZOPVRRLZVMT-PMERELPUSA-N
MW581.58 g/mol
LogP7.58
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100656375) has the molecular formula C33H38Cl2N2O3 and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100656375
Molecular FormulaC33H38Cl2N2O3
Molecular Weight581.58 g/mol
Exact Mass580.23
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H38Cl2N2O3/c1-23(2)27-15-9-10-16-31(27)40-22-32(38)37(21-25-17-18-28(34)29(35)19-25)30(20-24-11-5-3-6-12-24)33(39)36-26-13-7-4-8-14-26/h3,5-6,9-12,15-19,23,26,30H,4,7-8,13-14,20-22H2,1-2H3,(H,36,39)/t30-/m0/s1
InChIKeyVMLZOPVRRLZVMT-PMERELPUSA-N
XLogP7.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251569
2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177867
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649500
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100585719
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654393
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536890
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100654764
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654602
(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656637
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536808

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100656375) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is VMLZOPVRRLZVMT-PMERELPUSA-N. The full InChI is InChI=1S/C33H38Cl2N2O3/c1-23(2)27-15-9-10-16-31(27)40-22-32(38)37(21-25-17-18-28(34)29(35)19-25)30(20-24-11-5-3-6-12-24)33(39)36-26-13-7-4-8-14-26/h3,5-6,9-12,15-19,23,26,30H,4,7-8,13-14,20-22H2,1-2H3,(H,36,39)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 581.58 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100656375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).