(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H37BrClN3O5S — CID 100626990

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H37BrClN3O5S/c1-42-30-17-16-26(34)20-28(30)37(43(2,40)41)22-31(38)36(21-24-12-9-13-25(33)18-24)29(19-23-10-5-3-6-11-23)32(39)35-27-14-7-4-8-15-27/h3,5-6,9-13,16-18,20,27,29H,4,7-8,14-15,19,21-22H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyIMYGGYNNYWQNGS-LJAQVGFWSA-N
MW691.09 g/mol
LogP5.97
Rot. Bonds12

About (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100626990) has the molecular formula C32H37BrClN3O5S and a molecular weight of 691.09 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100626990
Molecular FormulaC32H37BrClN3O5S
Molecular Weight691.09 g/mol
Exact Mass689.13
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H37BrClN3O5S/c1-42-30-17-16-26(34)20-28(30)37(43(2,40)41)22-31(38)36(21-24-12-9-13-25(33)18-24)29(19-23-10-5-3-6-11-23)32(39)35-27-14-7-4-8-15-27/h3,5-6,9-13,16-18,20,27,29H,4,7-8,14-15,19,21-22H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyIMYGGYNNYWQNGS-LJAQVGFWSA-N
XLogP5.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082497
(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080906
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545318
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535293
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100540203
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628542
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247971
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263804
(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666503
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100626990) is (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is IMYGGYNNYWQNGS-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37BrClN3O5S/c1-42-30-17-16-26(34)20-28(30)37(43(2,40)41)22-31(38)36(21-24-12-9-13-25(33)18-24)29(19-23-10-5-3-6-11-23)32(39)35-27-14-7-4-8-15-27/h3,5-6,9-13,16-18,20,27,29H,4,7-8,14-15,19,21-22H2,1-2H3,(H,35,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 691.09 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100626990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).