propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H36N2O6 — CID 141365825

IUPACpropan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(COCc2ccccc2)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1OC
InChIInChI=1S/C26H36N2O6/c1-17(2)24(28-26(30)34-18(3)4)25(29)27-21(16-33-15-19-10-8-7-9-11-19)20-12-13-22(31-5)23(14-20)32-6/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyVPDXRAISXSFCPV-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.24
Rot. Bonds12

About propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 141365825) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID141365825
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Namepropan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(COCc2ccccc2)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1OC
InChIInChI=1S/C26H36N2O6/c1-17(2)24(28-26(30)34-18(3)4)25(29)27-21(16-33-15-19-10-8-7-9-11-19)20-12-13-22(31-5)23(14-20)32-6/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyVPDXRAISXSFCPV-UHFFFAOYSA-N
XLogP4.24
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 141365835
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 23377339
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
2-amino-3-methoxy-N-(1-phenyl-2-phenylmethoxyethyl)propanamide;hydrochloride
CID 120990600
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 141365825) is propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(C(COCc2ccccc2)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1OC.
What is the InChIKey of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VPDXRAISXSFCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-17(2)24(28-26(30)34-18(3)4)25(29)27-21(16-33-15-19-10-8-7-9-11-19)20-12-13-22(31-5)23(14-20)32-6/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 472.58 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141365825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).