(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

C30H43N3O5S — CID 100548354

IUPAC(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O5S/c1-5-28(30(35)31-25-11-7-6-8-12-25)32(22-24-18-16-23(2)17-19-24)29(34)15-10-20-33(39(4,36)37)26-13-9-14-27(21-26)38-3/h9,13-14,16-19,21,25,28H,5-8,10-12,15,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1
InChIKeyLIGCRMDJRXEASX-MUUNZHRXSA-N
MW557.76 g/mol
LogP4.81
Rot. Bonds13

About (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100548354) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100548354
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC Name(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O5S/c1-5-28(30(35)31-25-11-7-6-8-12-25)32(22-24-18-16-23(2)17-19-24)29(34)15-10-20-33(39(4,36)37)26-13-9-14-27(21-26)38-3/h9,13-14,16-19,21,25,28H,5-8,10-12,15,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1
InChIKeyLIGCRMDJRXEASX-MUUNZHRXSA-N
XLogP4.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132626475
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132628214
N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623253
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629307
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
N-cyclopentyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132628227
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134
(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548459
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125051309

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 100548354) is (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is LIGCRMDJRXEASX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-5-28(30(35)31-25-11-7-6-8-12-25)32(22-24-18-16-23(2)17-19-24)29(34)15-10-20-33(39(4,36)37)26-13-9-14-27(21-26)38-3/h9,13-14,16-19,21,25,28H,5-8,10-12,15,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 557.76 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100548354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).