(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C34H43N3O6S2 — CID 125059064

IUPAC(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C34H43N3O6S2/c1-5-43-32-17-10-9-16-31(32)37(45(40,41)30-20-18-29(44-4)19-21-30)24-33(38)36(23-26-12-11-15-28(22-26)42-3)25(2)34(39)35-27-13-7-6-8-14-27/h9-12,15-22,25,27H,5-8,13-14,23-24H2,1-4H3,(H,35,39)/t25-/m1/s1
InChIKeyPUUITNHVDNOVIW-RUZDIDTESA-N
MW653.87 g/mol
LogP5.88
Rot. Bonds14

About (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125059064) has the molecular formula C34H43N3O6S2 and a molecular weight of 653.87 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID125059064
Molecular FormulaC34H43N3O6S2
Molecular Weight653.87 g/mol
Exact Mass653.26
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C34H43N3O6S2/c1-5-43-32-17-10-9-16-31(32)37(45(40,41)30-20-18-29(44-4)19-21-30)24-33(38)36(23-26-12-11-15-28(22-26)42-3)25(2)34(39)35-27-13-7-6-8-14-27/h9-12,15-22,25,27H,5-8,13-14,23-24H2,1-4H3,(H,35,39)/t25-/m1/s1
InChIKeyPUUITNHVDNOVIW-RUZDIDTESA-N
XLogP5.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636921
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132639771
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132693486
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100504571
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056353
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608707
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125055838
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100512571
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544771
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125056204
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631589

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125059064) is (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is PUUITNHVDNOVIW-RUZDIDTESA-N. The full InChI is InChI=1S/C34H43N3O6S2/c1-5-43-32-17-10-9-16-31(32)37(45(40,41)30-20-18-29(44-4)19-21-30)24-33(38)36(23-26-12-11-15-28(22-26)42-3)25(2)34(39)35-27-13-7-6-8-14-27/h9-12,15-22,25,27H,5-8,13-14,23-24H2,1-4H3,(H,35,39)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 653.87 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125059064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).