tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate

C23H35N3O6 — CID 167986929

IUPACtert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)C1(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C23H35N3O6/c1-22(2,3)32-21(29)25-16(13-15-9-10-17(30-5)18(14-15)31-6)19(27)26-23(20(28)24-4)11-7-8-12-23/h9-10,14,16H,7-8,11-13H2,1-6H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyZDRMCXZYIDCZRX-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.31
Rot. Bonds8

About tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 167986929) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID167986929
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)C1(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C23H35N3O6/c1-22(2,3)32-21(29)25-16(13-15-9-10-17(30-5)18(14-15)31-6)19(27)26-23(20(28)24-4)11-7-8-12-23/h9-10,14,16H,7-8,11-13H2,1-6H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyZDRMCXZYIDCZRX-UHFFFAOYSA-N
XLogP2.31
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 66741733
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate (CID 167986929) is tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate is CNC(=O)C1(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZDRMCXZYIDCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-22(2,3)32-21(29)25-16(13-15-9-10-17(30-5)18(14-15)31-6)19(27)26-23(20(28)24-4)11-7-8-12-23/h9-10,14,16H,7-8,11-13H2,1-6H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167986929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).