tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H45N3O4 — CID 18046604

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c1
InChIInChI=1S/C32H45N3O4/c1-20(2)14-26(34-31(38)39-32(6,7)8)30(37)35(27-18-23(27)5)28(25-16-21(3)15-22(4)17-25)29(36)33-19-24-12-10-9-11-13-24/h9-13,15-17,20,23,26-28H,14,18-19H2,1-8H3,(H,33,36)(H,34,38)
InChIKeyBVZFGKYUGJEFQK-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.84
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046604) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046604
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c1
InChIInChI=1S/C32H45N3O4/c1-20(2)14-26(34-31(38)39-32(6,7)8)30(37)35(27-18-23(27)5)28(25-16-21(3)15-22(4)17-25)29(36)33-19-24-12-10-9-11-13-24/h9-13,15-17,20,23,26-28H,14,18-19H2,1-8H3,(H,33,36)(H,34,38)
InChIKeyBVZFGKYUGJEFQK-UHFFFAOYSA-N
XLogP5.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012404
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215376
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057899
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045014
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046606
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046435
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048314
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045089
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036059
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215466
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046604) is tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BVZFGKYUGJEFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-20(2)14-26(34-31(38)39-32(6,7)8)30(37)35(27-18-23(27)5)28(25-16-21(3)15-22(4)17-25)29(36)33-19-24-12-10-9-11-13-24/h9-13,15-17,20,23,26-28H,14,18-19H2,1-8H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).