[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate

C31H35N3O5 — CID 176687317

IUPAC[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
SMILESCOc1ccc(CCC(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ccc(OC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C31H35N3O5/c1-33(2)31(37)39-27-18-12-24(13-19-27)29(30(36)32-21-23-7-5-4-6-8-23)34(25-14-15-25)28(35)20-11-22-9-16-26(38-3)17-10-22/h4-10,12-13,16-19,25,29H,11,14-15,20-21H2,1-3H3,(H,32,36)
InChIKeyZNFMZUNXJJGIAX-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.74
Rot. Bonds11

About [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate

[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate (PubChem CID 176687317) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
PubChem CID176687317
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
SMILESCOc1ccc(CCC(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ccc(OC(=O)N(C)C)cc2)cc1
InChIInChI=1S/C31H35N3O5/c1-33(2)31(37)39-27-18-12-24(13-19-27)29(30(36)32-21-23-7-5-4-6-8-23)34(25-14-15-25)28(35)20-11-22-9-16-26(38-3)17-10-22/h4-10,12-13,16-19,25,29H,11,14-15,20-21H2,1-3H3,(H,32,36)
InChIKeyZNFMZUNXJJGIAX-UHFFFAOYSA-N
XLogP4.74
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

N-[2-(benzylamino)-1-(6-methoxy-2-pyridinyl)-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide;ethane
CID 176686663
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 176686457
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 176686326
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
(3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 98097307
N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-butylpentanamide
CID 163134565
N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide
CID 176686448
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017654
(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150932
(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150935
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate (CID 176687317) is [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate is COc1ccc(CCC(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ccc(OC(=O)N(C)C)cc2)cc1.
What is the InChIKey of [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is ZNFMZUNXJJGIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-33(2)31(37)39-27-18-12-24(13-19-27)29(30(36)32-21-23-7-5-4-6-8-23)34(25-14-15-25)28(35)20-11-22-9-16-26(38-3)17-10-22/h4-10,12-13,16-19,25,29H,11,14-15,20-21H2,1-3H3,(H,32,36).
What are the key properties of [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 529.64 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 176687317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).