(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H33Cl2N3O4S — CID 125050198

IUPAC(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-21-12-15-26(16-13-21)40(38,39)35(25-10-4-3-5-11-25)20-29(36)34(19-23-14-17-27(31)28(32)18-23)22(2)30(37)33-24-8-6-7-9-24/h3-5,10-18,22,24H,6-9,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1
InChIKeyCMDKQPAYOHCYQN-JOCHJYFZSA-N
MW602.58 g/mol
LogP5.97
Rot. Bonds10

About (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125050198) has the molecular formula C30H33Cl2N3O4S and a molecular weight of 602.58 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125050198
Molecular FormulaC30H33Cl2N3O4S
Molecular Weight602.58 g/mol
Exact Mass601.16
IUPAC Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C30H33Cl2N3O4S/c1-21-12-15-26(16-13-21)40(38,39)35(25-10-4-3-5-11-25)20-29(36)34(19-23-14-17-27(31)28(32)18-23)22(2)30(37)33-24-8-6-7-9-24/h3-5,10-18,22,24H,6-9,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1
InChIKeyCMDKQPAYOHCYQN-JOCHJYFZSA-N
XLogP5.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125049614
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061639
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062518
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132640875
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132640761
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062759
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132639295
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132647557
2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132641825
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132641220
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057826
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059210

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125050198) is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is CMDKQPAYOHCYQN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4S/c1-21-12-15-26(16-13-21)40(38,39)35(25-10-4-3-5-11-25)20-29(36)34(19-23-14-17-27(31)28(32)18-23)22(2)30(37)33-24-8-6-7-9-24/h3-5,10-18,22,24H,6-9,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 602.58 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).