N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C35H45N3O6S — CID 133212891

IUPACN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C35H45N3O6S/c1-43-31-19-10-15-28(23-31)26-37(33(24-27-13-6-4-7-14-27)35(40)36-29-16-8-5-9-17-29)34(39)21-12-22-38(45(3,41)42)30-18-11-20-32(25-30)44-2/h4,6-7,10-11,13-15,18-20,23,25,29,33H,5,8-9,12,16-17,21-22,24,26H2,1-3H3,(H,36,40)
InChIKeyOHGRCZAEEJTCQF-UHFFFAOYSA-N
MW635.83 g/mol
LogP5.34
Rot. Bonds15

About N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 133212891) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID133212891
Molecular FormulaC35H45N3O6S
Molecular Weight635.83 g/mol
Exact Mass635.30
IUPAC NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C35H45N3O6S/c1-43-31-19-10-15-28(23-31)26-37(33(24-27-13-6-4-7-14-27)35(40)36-29-16-8-5-9-17-29)34(39)21-12-22-38(45(3,41)42)30-18-11-20-32(25-30)44-2/h4,6-7,10-11,13-15,18-20,23,25,29,33H,5,8-9,12,16-17,21-22,24,26H2,1-3H3,(H,36,40)
InChIKeyOHGRCZAEEJTCQF-UHFFFAOYSA-N
XLogP5.34
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212879
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125092957
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547562
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125100610
N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133253097
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100575344
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100522787
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100503376
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 133212891) is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is OHGRCZAEEJTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-43-31-19-10-15-28(23-31)26-37(33(24-27-13-6-4-7-14-27)35(40)36-29-16-8-5-9-17-29)34(39)21-12-22-38(45(3,41)42)30-18-11-20-32(25-30)44-2/h4,6-7,10-11,13-15,18-20,23,25,29,33H,5,8-9,12,16-17,21-22,24,26H2,1-3H3,(H,36,40).
What are the key properties of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 635.83 g/mol, XLogP of 5.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 133212891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).