(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36BrN3O5S — CID 125082497

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C31H36BrN3O5S/c1-40-29-18-9-8-17-27(29)35(41(2,38)39)22-30(36)34(21-24-13-10-14-25(32)19-24)28(20-23-11-4-3-5-12-23)31(37)33-26-15-6-7-16-26/h3-5,8-14,17-19,26,28H,6-7,15-16,20-22H2,1-2H3,(H,33,37)/t28-/m1/s1
InChIKeyBCKPWDCTNRANOJ-MUUNZHRXSA-N
MW642.62 g/mol
LogP4.92
Rot. Bonds12

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125082497) has the molecular formula C31H36BrN3O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125082497
Molecular FormulaC31H36BrN3O5S
Molecular Weight642.62 g/mol
Exact Mass641.16
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C31H36BrN3O5S/c1-40-29-18-9-8-17-27(29)35(41(2,38)39)22-30(36)34(21-24-13-10-14-25(32)19-24)28(20-23-11-4-3-5-12-23)31(37)33-26-15-6-7-16-26/h3-5,8-14,17-19,26,28H,6-7,15-16,20-22H2,1-2H3,(H,33,37)/t28-/m1/s1
InChIKeyBCKPWDCTNRANOJ-MUUNZHRXSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626990
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520570
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583328
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520134
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249347
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626358
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628542
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520591
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520495
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099030
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125082497) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is BCKPWDCTNRANOJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36BrN3O5S/c1-40-29-18-9-8-17-27(29)35(41(2,38)39)22-30(36)34(21-24-13-10-14-25(32)19-24)28(20-23-11-4-3-5-12-23)31(37)33-26-15-6-7-16-26/h3-5,8-14,17-19,26,28H,6-7,15-16,20-22H2,1-2H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 642.62 g/mol, XLogP of 4.92, 12 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-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125082497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).