(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C34H43N3O5S2 — CID 100525131

IUPAC(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C34H43N3O5S2/c1-4-32(34(39)35-27-14-10-7-11-15-27)36(24-26-12-8-6-9-13-26)33(38)25-37(28-16-18-29(19-17-28)42-5-2)44(40,41)31-22-20-30(43-3)21-23-31/h6,8-9,12-13,16-23,27,32H,4-5,7,10-11,14-15,24-25H2,1-3H3,(H,35,39)/t32-/m0/s1
InChIKeyCERUSSRQYDAYBY-YTTGMZPUSA-N
MW637.87 g/mol
LogP6.26
Rot. Bonds14

About (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100525131) has the molecular formula C34H43N3O5S2 and a molecular weight of 637.87 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100525131
Molecular FormulaC34H43N3O5S2
Molecular Weight637.87 g/mol
Exact Mass637.26
IUPAC Name(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C34H43N3O5S2/c1-4-32(34(39)35-27-14-10-7-11-15-27)36(24-26-12-8-6-9-13-26)33(38)25-37(28-16-18-29(19-17-28)42-5-2)44(40,41)31-22-20-30(43-3)21-23-31/h6,8-9,12-13,16-23,27,32H,4-5,7,10-11,14-15,24-25H2,1-3H3,(H,35,39)/t32-/m0/s1
InChIKeyCERUSSRQYDAYBY-YTTGMZPUSA-N
XLogP6.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125062482
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050594
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125051311
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125058285
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125050540
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132634621
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563471
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132641921
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125051603
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100652588
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125050564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100525131) is (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is CERUSSRQYDAYBY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O5S2/c1-4-32(34(39)35-27-14-10-7-11-15-27)36(24-26-12-8-6-9-13-26)33(38)25-37(28-16-18-29(19-17-28)42-5-2)44(40,41)31-22-20-30(43-3)21-23-31/h6,8-9,12-13,16-23,27,32H,4-5,7,10-11,14-15,24-25H2,1-3H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 637.87 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100525131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).