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

C34H43N3O6S — CID 100595864

IUPAC(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O6S/c1-5-32(34(39)35-27-10-7-6-8-11-27)36(23-26-16-18-29(42-3)19-17-26)33(38)24-37(28-12-9-13-30(22-28)43-4)44(40,41)31-20-14-25(2)15-21-31/h9,12-22,27,32H,5-8,10-11,23-24H2,1-4H3,(H,35,39)/t32-/m1/s1
InChIKeyHFNXIBLLOWOZPU-JGCGQSQUSA-N
MW621.80 g/mol
LogP5.46
Rot. Bonds13

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

(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100595864) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID100595864
Molecular FormulaC34H43N3O6S
Molecular Weight621.80 g/mol
Exact Mass621.29
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O6S/c1-5-32(34(39)35-27-10-7-6-8-11-27)36(23-26-16-18-29(42-3)19-17-26)33(38)24-37(28-12-9-13-30(22-28)43-4)44(40,41)31-20-14-25(2)15-21-31/h9,12-22,27,32H,5-8,10-11,23-24H2,1-4H3,(H,35,39)/t32-/m1/s1
InChIKeyHFNXIBLLOWOZPU-JGCGQSQUSA-N
XLogP5.46
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544126
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132631484
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100595567
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589846
(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-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132639116
N-cyclohexyl-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132639118
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640162
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100596079
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589863
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640378

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 100595864) is (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is HFNXIBLLOWOZPU-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-5-32(34(39)35-27-10-7-6-8-11-27)36(23-26-16-18-29(42-3)19-17-26)33(38)24-37(28-12-9-13-30(22-28)43-4)44(40,41)31-20-14-25(2)15-21-31/h9,12-22,27,32H,5-8,10-11,23-24H2,1-4H3,(H,35,39)/t32-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 621.80 g/mol, XLogP of 5.46, 13 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-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100595864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).