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

C34H43N3O5S — CID 100544126

IUPAC(2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O5S/c1-5-32(34(39)35-28-10-7-6-8-11-28)36(23-27-18-14-25(2)15-19-27)33(38)24-37(29-12-9-13-30(22-29)42-4)43(40,41)31-20-16-26(3)17-21-31/h9,12-22,28,32H,5-8,10-11,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyWVLSJKNDUVDYKO-YTTGMZPUSA-N
MW605.80 g/mol
LogP5.76
Rot. Bonds12

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

(2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100544126) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100544126
Molecular FormulaC34H43N3O5S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O5S/c1-5-32(34(39)35-28-10-7-6-8-11-28)36(23-27-18-14-25(2)15-19-27)33(38)24-37(29-12-9-13-30(22-29)42-4)43(40,41)31-20-16-26(3)17-21-31/h9,12-22,28,32H,5-8,10-11,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyWVLSJKNDUVDYKO-YTTGMZPUSA-N
XLogP5.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100595864
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132631484
(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
(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
(2S)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589895
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132636661
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
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589863
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100544126) is (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is WVLSJKNDUVDYKO-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-5-32(34(39)35-28-10-7-6-8-11-28)36(23-27-18-14-25(2)15-19-27)33(38)24-37(29-12-9-13-30(22-29)42-4)43(40,41)31-20-16-26(3)17-21-31/h9,12-22,28,32H,5-8,10-11,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 605.80 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100544126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).