(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C32H37Cl2N3O6S — CID 100540136

IUPAC(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C32H37Cl2N3O6S/c1-42-29-17-16-24(19-30(29)43-2)37(44(3,40)41)21-31(38)36(20-25-26(33)14-9-15-27(25)34)28(18-22-10-5-4-6-11-22)32(39)35-23-12-7-8-13-23/h4-6,9-11,14-17,19,23,28H,7-8,12-13,18,20-21H2,1-3H3,(H,35,39)/t28-/m0/s1
InChIKeyMYLZQPLBZFYDLK-NDEPHWFRSA-N
MW662.64 g/mol
LogP5.48
Rot. Bonds13

About (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100540136) has the molecular formula C32H37Cl2N3O6S and a molecular weight of 662.64 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100540136
Molecular FormulaC32H37Cl2N3O6S
Molecular Weight662.64 g/mol
Exact Mass661.18
IUPAC Name(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C32H37Cl2N3O6S/c1-42-29-17-16-24(19-30(29)43-2)37(44(3,40)41)21-31(38)36(20-25-26(33)14-9-15-27(25)34)28(18-22-10-5-4-6-11-22)32(39)35-23-12-7-8-13-23/h4-6,9-11,14-17,19,23,28H,7-8,12-13,18,20-21H2,1-3H3,(H,35,39)/t28-/m0/s1
InChIKeyMYLZQPLBZFYDLK-NDEPHWFRSA-N
XLogP5.48
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212404
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212330
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540060
(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573138
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540124
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177678
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100539887
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100540203
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573283
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052356
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125095469
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212481

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100540136) is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MYLZQPLBZFYDLK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37Cl2N3O6S/c1-42-29-17-16-24(19-30(29)43-2)37(44(3,40)41)21-31(38)36(20-25-26(33)14-9-15-27(25)34)28(18-22-10-5-4-6-11-22)32(39)35-23-12-7-8-13-23/h4-6,9-11,14-17,19,23,28H,7-8,12-13,18,20-21H2,1-3H3,(H,35,39)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 662.64 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100540136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).