tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate

C29H33N3O7 — CID 20786185

IUPACtert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate
SMILESCOc1ccc(C(=O)NCC(O)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C29H33N3O7/c1-29(2,3)39-28(36)32-22-9-7-6-8-21(22)31-27(35)19-12-10-18(11-13-19)23(33)17-30-26(34)20-14-15-24(37-4)25(16-20)38-5/h6-16,23,33H,17H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)
InChIKeyDIFDVKMKYSNCKN-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate (PubChem CID 20786185) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate
PubChem CID20786185
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Nametert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate
SMILESCOc1ccc(C(=O)NCC(O)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C29H33N3O7/c1-29(2,3)39-28(36)32-22-9-7-6-8-21(22)31-27(35)19-12-10-18(11-13-19)23(33)17-30-26(34)20-14-15-24(37-4)25(16-20)38-5/h6-16,23,33H,17H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)
InChIKeyDIFDVKMKYSNCKN-UHFFFAOYSA-N
XLogP4.77
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
3-amino-N-(2-hydroxy-2-phenylethyl)-4-methoxybenzamide
CID 43498531
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
CID 90613391
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-[(2R)-2-hydroxy-2-phenylethyl]-3-methoxy-4-methylbenzamide
CID 93033692
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
3,4-dimethoxy-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 18089928
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl]carbamate
CID 117477647
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
N-[2-(furan-2-yl)-2-hydroxyethyl]-3,4-dimethoxybenzamide
CID 78867802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate (CID 20786185) is tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate is COc1ccc(C(=O)NCC(O)c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is DIFDVKMKYSNCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-29(2,3)39-28(36)32-22-9-7-6-8-21(22)31-27(35)19-12-10-18(11-13-19)23(33)17-30-26(34)20-14-15-24(37-4)25(16-20)38-5/h6-16,23,33H,17H2,1-5H3,(H,30,34)(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 20786185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).