(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C35H45N3O6S — CID 100589863

IUPAC(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H45N3O6S/c1-5-33(35(40)36-28-12-8-7-9-13-28)37(24-27-11-10-14-31(23-27)43-4)34(39)25-38(29-17-19-30(20-18-29)44-6-2)45(41,42)32-21-15-26(3)16-22-32/h10-11,14-23,28,33H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t33-/m0/s1
InChIKeyYZDHEBQFXAEJAD-XIFFEERXSA-N
MW635.83 g/mol
LogP5.85
Rot. Bonds14

About (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100589863) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID100589863
Molecular FormulaC35H45N3O6S
Molecular Weight635.83 g/mol
Exact Mass635.30
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H45N3O6S/c1-5-33(35(40)36-28-12-8-7-9-13-28)37(24-27-11-10-14-31(23-27)43-4)34(39)25-38(29-17-19-30(20-18-29)44-6-2)45(41,42)32-21-15-26(3)16-22-32/h10-11,14-23,28,33H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t33-/m0/s1
InChIKeyYZDHEBQFXAEJAD-XIFFEERXSA-N
XLogP5.85
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589846
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212692
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125068402
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100591693
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636993
(2S)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589895
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100589646
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132636638
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132636661
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125051264
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100590828
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045353

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100589863) is (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is YZDHEBQFXAEJAD-XIFFEERXSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-5-33(35(40)36-28-12-8-7-9-13-28)37(24-27-11-10-14-31(23-27)43-4)34(39)25-38(29-17-19-30(20-18-29)44-6-2)45(41,42)32-21-15-26(3)16-22-32/h10-11,14-23,28,33H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t33-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 635.83 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100589863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).