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

C31H35Br2N3O4S — CID 125081744

IUPAC(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C31H35Br2N3O4S/c1-22-17-27(15-16-28(22)33)36(41(2,39)40)21-30(37)35(20-24-11-8-12-25(32)18-24)29(19-23-9-4-3-5-10-23)31(38)34-26-13-6-7-14-26/h3-5,8-12,15-18,26,29H,6-7,13-14,19-21H2,1-2H3,(H,34,38)/t29-/m1/s1
InChIKeyANPAOGIHJDVUGH-GDLZYMKVSA-N
MW705.51 g/mol
LogP5.98
Rot. Bonds11

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

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125081744) has the molecular formula C31H35Br2N3O4S and a molecular weight of 705.51 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125081744
Molecular FormulaC31H35Br2N3O4S
Molecular Weight705.51 g/mol
Exact Mass703.07
IUPAC Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C31H35Br2N3O4S/c1-22-17-27(15-16-28(22)33)36(41(2,39)40)21-30(37)35(20-24-11-8-12-25(32)18-24)29(19-23-9-4-3-5-10-23)31(38)34-26-13-6-7-14-26/h3-5,8-12,15-18,26,29H,6-7,13-14,19-21H2,1-2H3,(H,34,38)/t29-/m1/s1
InChIKeyANPAOGIHJDVUGH-GDLZYMKVSA-N
XLogP5.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628406
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097529
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075289
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520897
2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249343
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212469
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520232
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520134
2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629402
(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125102406
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087266

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125081744) is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is ANPAOGIHJDVUGH-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35Br2N3O4S/c1-22-17-27(15-16-28(22)33)36(41(2,39)40)21-30(37)35(20-24-11-8-12-25(32)18-24)29(19-23-9-4-3-5-10-23)31(38)34-26-13-6-7-14-26/h3-5,8-12,15-18,26,29H,6-7,13-14,19-21H2,1-2H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 705.51 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125081744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).