(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C34H43N3O5S2 — CID 125051603

IUPAC(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C34H43N3O5S2/c1-4-42-30-17-15-29(16-18-30)37(44(40,41)32-21-19-31(43-3)20-22-32)25-33(38)36(24-23-27-11-7-5-8-12-27)26(2)34(39)35-28-13-9-6-10-14-28/h5,7-8,11-12,15-22,26,28H,4,6,9-10,13-14,23-25H2,1-3H3,(H,35,39)/t26-/m1/s1
InChIKeyCLVPKARRACBALG-AREMUKBSSA-N
MW637.87 g/mol
LogP5.91
Rot. Bonds14

About (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125051603) has the molecular formula C34H43N3O5S2 and a molecular weight of 637.87 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125051603
Molecular FormulaC34H43N3O5S2
Molecular Weight637.87 g/mol
Exact Mass637.26
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C34H43N3O5S2/c1-4-42-30-17-15-29(16-18-30)37(44(40,41)32-21-19-31(43-3)20-22-32)25-33(38)36(24-23-27-11-7-5-8-12-27)26(2)34(39)35-28-13-9-6-10-14-28/h5,7-8,11-12,15-22,26,28H,4,6,9-10,13-14,23-25H2,1-3H3,(H,35,39)/t26-/m1/s1
InChIKeyCLVPKARRACBALG-AREMUKBSSA-N
XLogP5.91
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 ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132641921
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637226
N-cyclopentyl-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132634481
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125055474
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125080493
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525131
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125062482
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125061860
(2R)-N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604811
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605765
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125095474

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125051603) is (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is CLVPKARRACBALG-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43N3O5S2/c1-4-42-30-17-15-29(16-18-30)37(44(40,41)32-21-19-31(43-3)20-22-32)25-33(38)36(24-23-27-11-7-5-8-12-27)26(2)34(39)35-28-13-9-6-10-14-28/h5,7-8,11-12,15-22,26,28H,4,6,9-10,13-14,23-25H2,1-3H3,(H,35,39)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 637.87 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).