(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide

C31H37Cl2N3O5S — CID 100701293

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-6-22(4)34-31(38)27(7-2)35(19-23-10-12-24(32)13-11-23)30(37)20-36(28-18-25(33)14-17-29(28)41-5)42(39,40)26-15-8-21(3)9-16-26/h8-18,22,27H,6-7,19-20H2,1-5H3,(H,34,38)/t22-,27+/m0/s1
InChIKeyJWHBPFMVMLXDBY-WXVAWEFUSA-N
MW634.63 g/mol
LogP6.23
Rot. Bonds13

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (PubChem CID 100701293) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
PubChem CID100701293
Molecular FormulaC31H37Cl2N3O5S
Molecular Weight634.63 g/mol
Exact Mass633.18
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-6-22(4)34-31(38)27(7-2)35(19-23-10-12-24(32)13-11-23)30(37)20-36(28-18-25(33)14-17-29(28)41-5)42(39,40)26-15-8-21(3)9-16-26/h8-18,22,27H,6-7,19-20H2,1-5H3,(H,34,38)/t22-,27+/m0/s1
InChIKeyJWHBPFMVMLXDBY-WXVAWEFUSA-N
XLogP6.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132750222
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125103332
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094869
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132696955
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 125070104
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132758072
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125106185
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132752840
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703083
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 125097002
N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132753564
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100728456

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (CID 100701293) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The InChIKey is JWHBPFMVMLXDBY-WXVAWEFUSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-6-22(4)34-31(38)27(7-2)35(19-23-10-12-24(32)13-11-23)30(37)20-36(28-18-25(33)14-17-29(28)41-5)42(39,40)26-15-8-21(3)9-16-26/h8-18,22,27H,6-7,19-20H2,1-5H3,(H,34,38)/t22-,27+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide has a molecular weight of 634.63 g/mol, XLogP of 6.23, 13 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-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100701293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).