tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

C28H37N3O4 — CID 18011024

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C28H37N3O4/c1-18-11-10-14-23(19(18)2)24(25(32)29-17-21-12-8-7-9-13-21)31(22-15-16-22)26(33)20(3)30-27(34)35-28(4,5)6/h7-14,20,22,24H,15-17H2,1-6H3,(H,29,32)(H,30,34)
InChIKeyXMVMXKMHPZBVPD-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011024) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011024
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C28H37N3O4/c1-18-11-10-14-23(19(18)2)24(25(32)29-17-21-12-8-7-9-13-21)31(22-15-16-22)26(33)20(3)30-27(34)35-28(4,5)6/h7-14,20,22,24H,15-17H2,1-6H3,(H,29,32)(H,30,34)
InChIKeyXMVMXKMHPZBVPD-UHFFFAOYSA-N
XLogP4.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011020
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010874
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18011954
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012419
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011084
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041234
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041804
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18214123
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215286
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011909
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047504
tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (CID 18011024) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XMVMXKMHPZBVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-18-11-10-14-23(19(18)2)24(25(32)29-17-21-12-8-7-9-13-21)31(22-15-16-22)26(33)20(3)30-27(34)35-28(4,5)6/h7-14,20,22,24H,15-17H2,1-6H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 4.57, 8 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-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).