(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C32H39Cl2N3O5S — CID 125091309

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39Cl2N3O5S/c1-6-23(5)35-32(39)30(7-2)36(20-24-11-18-28(33)29(34)19-24)31(38)21-37(25-12-14-26(15-13-25)42-8-3)43(40,41)27-16-9-22(4)10-17-27/h9-19,23,30H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,30+/m0/s1
InChIKeyMHMLVUCLIQWWJC-YUDQIZAISA-N
MW648.65 g/mol
LogP6.62
Rot. Bonds14

About (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125091309) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID125091309
Molecular FormulaC32H39Cl2N3O5S
Molecular Weight648.65 g/mol
Exact Mass647.20
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39Cl2N3O5S/c1-6-23(5)35-32(39)30(7-2)36(20-24-11-18-28(33)29(34)19-24)31(38)21-37(25-12-14-26(15-13-25)42-8-3)43(40,41)27-16-9-22(4)10-17-27/h9-19,23,30H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,30+/m0/s1
InChIKeyMHMLVUCLIQWWJC-YUDQIZAISA-N
XLogP6.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.65
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125083255
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125089008
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125089009
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125098394
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125085653
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755854
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100733177
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100729676
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125095437
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132757635
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125106304
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125068163

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125091309) is (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is MHMLVUCLIQWWJC-YUDQIZAISA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-6-23(5)35-32(39)30(7-2)36(20-24-11-18-28(33)29(34)19-24)31(38)21-37(25-12-14-26(15-13-25)42-8-3)43(40,41)27-16-9-22(4)10-17-27/h9-19,23,30H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,30+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 648.65 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125091309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).