(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C32H41N3O5S — CID 125085164

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-25(5)33-32(37)30(8-2)34(21-26-13-10-9-12-24(26)4)31(36)22-35(27-14-11-15-28(20-27)40-6)41(38,39)29-18-16-23(3)17-19-29/h9-20,25,30H,7-8,21-22H2,1-6H3,(H,33,37)/t25-,30-/m0/s1
InChIKeyIRUJBTHMOAWLAQ-QCDSWUKFSA-N
MW579.76 g/mol
LogP5.23
Rot. Bonds13

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 125085164) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID125085164
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-25(5)33-32(37)30(8-2)34(21-26-13-10-9-12-24(26)4)31(36)22-35(27-14-11-15-28(20-27)40-6)41(38,39)29-18-16-23(3)17-19-29/h9-20,25,30H,7-8,21-22H2,1-6H3,(H,33,37)/t25-,30-/m0/s1
InChIKeyIRUJBTHMOAWLAQ-QCDSWUKFSA-N
XLogP5.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125105688
N-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745602
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125079580
N-butan-2-yl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132741626
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100744367
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125093918
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656825
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656841
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100710579
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125092024
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132745547
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 125085164) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is IRUJBTHMOAWLAQ-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-7-25(5)33-32(37)30(8-2)34(21-26-13-10-9-12-24(26)4)31(36)22-35(27-14-11-15-28(20-27)40-6)41(38,39)29-18-16-23(3)17-19-29/h9-20,25,30H,7-8,21-22H2,1-6H3,(H,33,37)/t25-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 579.76 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125085164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).