(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H38ClN3O4S — CID 125089279

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C31H38ClN3O4S/c1-5-26-15-9-10-17-28(26)35(40(4,38)39)22-30(36)34(21-25-14-11-16-27(32)18-25)29(31(37)33-20-23(2)3)19-24-12-7-6-8-13-24/h6-18,23,29H,5,19-22H2,1-4H3,(H,33,37)/t29-/m1/s1
InChIKeyWJEZFOABYDXHFQ-GDLZYMKVSA-N
MW584.18 g/mol
LogP5.08
Rot. Bonds13

About (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125089279) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125089279
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C31H38ClN3O4S/c1-5-26-15-9-10-17-28(26)35(40(4,38)39)22-30(36)34(21-25-14-11-16-27(32)18-25)29(31(37)33-20-23(2)3)19-24-12-7-6-8-13-24/h6-18,23,29H,5,19-22H2,1-4H3,(H,33,37)/t29-/m1/s1
InChIKeyWJEZFOABYDXHFQ-GDLZYMKVSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258765
(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111736
(2R)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739646
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232979
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100624536
2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132634163
2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212037
2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132616753
2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633046
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192707
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628298
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258759

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125089279) is (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is WJEZFOABYDXHFQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-5-26-15-9-10-17-28(26)35(40(4,38)39)22-30(36)34(21-25-14-11-16-27(32)18-25)29(31(37)33-20-23(2)3)19-24-12-7-6-8-13-24/h6-18,23,29H,5,19-22H2,1-4H3,(H,33,37)/t29-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 584.18 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125089279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).