N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C31H35Cl2N3O5S — CID 133261418

IUPACN-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35Cl2N3O5S/c1-41-25-15-8-12-23(18-25)20-35(29(37)21-36(42(2,39)40)27-17-9-16-26(32)30(27)33)28(19-22-10-4-3-5-11-22)31(38)34-24-13-6-7-14-24/h3-5,8-12,15-18,24,28H,6-7,13-14,19-21H2,1-2H3,(H,34,38)
InChIKeyDTYXWZRADBFEAP-UHFFFAOYSA-N
MW632.61 g/mol
LogP5.47
Rot. Bonds12

About N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133261418) has the molecular formula C31H35Cl2N3O5S and a molecular weight of 632.61 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133261418
Molecular FormulaC31H35Cl2N3O5S
Molecular Weight632.61 g/mol
Exact Mass631.17
IUPAC NameN-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H35Cl2N3O5S/c1-41-25-15-8-12-23(18-25)20-35(29(37)21-36(42(2,39)40)27-17-9-16-26(32)30(27)33)28(19-22-10-4-3-5-11-22)31(38)34-24-13-6-7-14-24/h3-5,8-12,15-18,24,28H,6-7,13-14,19-21H2,1-2H3,(H,34,38)
InChIKeyDTYXWZRADBFEAP-UHFFFAOYSA-N
XLogP5.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125086634
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084745
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212738
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590781
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545195
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087896
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125078586
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225413
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545318
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261408
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133261418) is N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is DTYXWZRADBFEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O5S/c1-41-25-15-8-12-23(18-25)20-35(29(37)21-36(42(2,39)40)27-17-9-16-26(32)30(27)33)28(19-22-10-4-3-5-11-22)31(38)34-24-13-6-7-14-24/h3-5,8-12,15-18,24,28H,6-7,13-14,19-21H2,1-2H3,(H,34,38).
What are the key properties of N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 632.61 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133261418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).