(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide

C32H40BrN3O5S — CID 125079559

IUPAC(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H40BrN3O5S/c1-5-24(4)34-32(38)30(6-2)35(22-21-25-11-9-8-10-12-25)31(37)23-36(27-15-17-28(18-16-27)41-7-3)42(39,40)29-19-13-26(33)14-20-29/h8-20,24,30H,5-7,21-23H2,1-4H3,(H,34,38)/t24-,30+/m1/s1
InChIKeyGPDIYVYAFCMIQG-HLADLETHSA-N
MW658.66 g/mol
LogP5.81
Rot. Bonds15

About (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125079559) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125079559
Molecular FormulaC32H40BrN3O5S
Molecular Weight658.66 g/mol
Exact Mass657.19
IUPAC Name(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H40BrN3O5S/c1-5-24(4)34-32(38)30(6-2)35(22-21-25-11-9-8-10-12-25)31(37)23-36(27-15-17-28(18-16-27)41-7-3)42(39,40)29-19-13-26(33)14-20-29/h8-20,24,30H,5-7,21-23H2,1-4H3,(H,34,38)/t24-,30+/m1/s1
InChIKeyGPDIYVYAFCMIQG-HLADLETHSA-N
XLogP5.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125096836
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632302
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132745436
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259115
(2S)-2-[benzyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730547
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066742
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100659310
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125100996
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125079540
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112118
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125086850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide (CID 125079559) is (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is GPDIYVYAFCMIQG-HLADLETHSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-5-24(4)34-32(38)30(6-2)35(22-21-25-11-9-8-10-12-25)31(37)23-36(27-15-17-28(18-16-27)41-7-3)42(39,40)29-19-13-26(33)14-20-29/h8-20,24,30H,5-7,21-23H2,1-4H3,(H,34,38)/t24-,30+/m1/s1.
What are the key properties of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 658.66 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125079559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).