(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C25H31BrClN3O5S — CID 125082466

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C25H31BrClN3O5S/c1-17(25(32)28-20-9-4-5-10-20)29(15-18-7-6-8-19(26)13-18)24(31)16-30(36(3,33)34)21-11-12-23(35-2)22(27)14-21/h6-8,11-14,17,20H,4-5,9-10,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyAYGVCPGSJXOAGV-QGZVFWFLSA-N
MW600.96 g/mol
LogP4.35
Rot. Bonds10

About (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125082466) has the molecular formula C25H31BrClN3O5S and a molecular weight of 600.96 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125082466
Molecular FormulaC25H31BrClN3O5S
Molecular Weight600.96 g/mol
Exact Mass599.09
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C25H31BrClN3O5S/c1-17(25(32)28-20-9-4-5-10-20)29(15-18-7-6-8-19(26)13-18)24(31)16-30(36(3,33)34)21-11-12-23(35-2)22(27)14-21/h6-8,11-14,17,20H,4-5,9-10,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyAYGVCPGSJXOAGV-QGZVFWFLSA-N
XLogP4.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175070
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132624631
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636501
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061030
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125096880
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125082466) is (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is AYGVCPGSJXOAGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31BrClN3O5S/c1-17(25(32)28-20-9-4-5-10-20)29(15-18-7-6-8-19(26)13-18)24(31)16-30(36(3,33)34)21-11-12-23(35-2)22(27)14-21/h6-8,11-14,17,20H,4-5,9-10,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 600.96 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125082466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).