(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H39Br2N3O4S — CID 100635157

IUPAC(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C37H39Br2N3O4S/c1-27-15-21-34(22-16-27)47(45,46)42(33-14-8-11-31(39)24-33)26-36(43)41(25-29-17-19-30(38)20-18-29)35(23-28-9-4-2-5-10-28)37(44)40-32-12-6-3-7-13-32/h2,4-5,8-11,14-22,24,32,35H,3,6-7,12-13,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyBWLLMOFHYACLKZ-DHUJRADRSA-N
MW781.61 g/mol
LogP7.80
Rot. Bonds12

About (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100635157) has the molecular formula C37H39Br2N3O4S and a molecular weight of 781.61 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100635157
Molecular FormulaC37H39Br2N3O4S
Molecular Weight781.61 g/mol
Exact Mass779.10
IUPAC Name(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C37H39Br2N3O4S/c1-27-15-21-34(22-16-27)47(45,46)42(33-14-8-11-31(39)24-33)26-36(43)41(25-29-17-19-30(38)20-18-29)35(23-28-9-4-2-5-10-28)37(44)40-32-12-6-3-7-13-32/h2,4-5,8-11,14-22,24,32,35H,3,6-7,12-13,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyBWLLMOFHYACLKZ-DHUJRADRSA-N
XLogP7.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.61
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069320
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125104254
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249257
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253212
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087042
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125090952
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249534
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099832
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175991
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100519760
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100635157) is (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(Br)c2)cc1.
What is the InChIKey of (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is BWLLMOFHYACLKZ-DHUJRADRSA-N. The full InChI is InChI=1S/C37H39Br2N3O4S/c1-27-15-21-34(22-16-27)47(45,46)42(33-14-8-11-31(39)24-33)26-36(43)41(25-29-17-19-30(38)20-18-29)35(23-28-9-4-2-5-10-28)37(44)40-32-12-6-3-7-13-32/h2,4-5,8-11,14-22,24,32,35H,3,6-7,12-13,23,25-26H2,1H3,(H,40,44)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 781.61 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100635157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).