tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H35N3O6 — CID 18033679

IUPACtert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H35N3O6/c1-17-6-8-18(9-7-17)23(24(32)28-19-10-14-21(35-5)15-11-19)30(20-12-13-20)25(33)22(16-31)29-26(34)36-27(2,3)4/h6-11,14-15,20,22-23,31H,12-13,16H2,1-5H3,(H,28,32)(H,29,34)
InChIKeyLKLKCKCSQBUCRP-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.56
Rot. Bonds9

About tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033679) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18033679
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Nametert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H35N3O6/c1-17-6-8-18(9-7-17)23(24(32)28-19-10-14-21(35-5)15-11-19)30(20-12-13-20)25(33)22(16-31)29-26(34)36-27(2,3)4/h6-11,14-15,20,22-23,31H,12-13,16H2,1-5H3,(H,28,32)(H,29,34)
InChIKeyLKLKCKCSQBUCRP-UHFFFAOYSA-N
XLogP3.56
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate 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

tert-butyl N-[3-hydroxy-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034534
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035389
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010969
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052204
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050776
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010924
tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028144
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034624
tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034921
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034813
tert-butyl N-[1-[cyclobutyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057664
tert-butyl N-[1-[cyclobutyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033679) is tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is LKLKCKCSQBUCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-17-6-8-18(9-7-17)23(24(32)28-19-10-14-21(35-5)15-11-19)30(20-12-13-20)25(33)22(16-31)29-26(34)36-27(2,3)4/h6-11,14-15,20,22-23,31H,12-13,16H2,1-5H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 497.59 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).