(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C35H35BrClN3O4S — CID 125081837

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H35BrClN3O4S/c36-28-13-9-12-27(22-28)24-39(33(23-26-10-3-1-4-11-26)35(42)38-30-14-7-8-15-30)34(41)25-40(31-20-18-29(37)19-21-31)45(43,44)32-16-5-2-6-17-32/h1-6,9-13,16-22,30,33H,7-8,14-15,23-25H2,(H,38,42)/t33-/m1/s1
InChIKeyAUJJKVUCDRHGEP-MGBGTMOVSA-N
MW709.11 g/mol
LogP7.00
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125081837) has the molecular formula C35H35BrClN3O4S and a molecular weight of 709.11 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125081837
Molecular FormulaC35H35BrClN3O4S
Molecular Weight709.11 g/mol
Exact Mass707.12
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H35BrClN3O4S/c36-28-13-9-12-27(22-28)24-39(33(23-26-10-3-1-4-11-26)35(42)38-30-14-7-8-15-30)34(41)25-40(31-20-18-29(37)19-21-31)45(43,44)32-16-5-2-6-17-32/h1-6,9-13,16-22,30,33H,7-8,14-15,23-25H2,(H,38,42)/t33-/m1/s1
InChIKeyAUJJKVUCDRHGEP-MGBGTMOVSA-N
XLogP7.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.11
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069641
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177595
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249212
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247877
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520759
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520781
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101724
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083020
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624533
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103890
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624578
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087536

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125081837) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is AUJJKVUCDRHGEP-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H35BrClN3O4S/c36-28-13-9-12-27(22-28)24-39(33(23-26-10-3-1-4-11-26)35(42)38-30-14-7-8-15-30)34(41)25-40(31-20-18-29(37)19-21-31)45(43,44)32-16-5-2-6-17-32/h1-6,9-13,16-22,30,33H,7-8,14-15,23-25H2,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 709.11 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125081837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).