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

C30H43N3O5S — CID 100534768

IUPAC(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C30H43N3O5S/c1-5-26(30(35)31-25-16-7-6-8-17-25)32(22-24-15-10-9-14-23(24)2)29(34)20-13-21-33(39(4,36)37)27-18-11-12-19-28(27)38-3/h9-12,14-15,18-19,25-26H,5-8,13,16-17,20-22H2,1-4H3,(H,31,35)/t26-/m1/s1
InChIKeyVRZXVODIFWZCKE-AREMUKBSSA-N
MW557.76 g/mol
LogP4.81
Rot. Bonds13

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

(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100534768) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100534768
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC Name(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C30H43N3O5S/c1-5-26(30(35)31-25-16-7-6-8-17-25)32(22-24-15-10-9-14-23(24)2)29(34)20-13-21-33(39(4,36)37)27-18-11-12-19-28(27)38-3/h9-12,14-15,18-19,25-26H,5-8,13,16-17,20-22H2,1-4H3,(H,31,35)/t26-/m1/s1
InChIKeyVRZXVODIFWZCKE-AREMUKBSSA-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-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100568438
N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132626217
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100533218
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625902
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623938
(2S)-N-cyclohexyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548281
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132625850
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684880
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125072114

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 100534768) is (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is VRZXVODIFWZCKE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-5-26(30(35)31-25-16-7-6-8-17-25)32(22-24-15-10-9-14-23(24)2)29(34)20-13-21-33(39(4,36)37)27-18-11-12-19-28(27)38-3/h9-12,14-15,18-19,25-26H,5-8,13,16-17,20-22H2,1-4H3,(H,31,35)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-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-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100534768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).