tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H41N3O4 — CID 18040173

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C29H41N3O4/c1-18(2)23(31-28(35)36-29(7,8)9)27(34)32(19(3)4)25(22-16-11-10-12-17-22)26(33)30-24-20(5)14-13-15-21(24)6/h10-19,23,25H,1-9H3,(H,30,33)(H,31,35)
InChIKeyRSOKQALYKBRAQP-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.77
Rot. Bonds8

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040173) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18040173
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C29H41N3O4/c1-18(2)23(31-28(35)36-29(7,8)9)27(34)32(19(3)4)25(22-16-11-10-12-17-22)26(33)30-24-20(5)14-13-15-21(24)6/h10-19,23,25H,1-9H3,(H,30,33)(H,31,35)
InChIKeyRSOKQALYKBRAQP-UHFFFAOYSA-N
XLogP5.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040338
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040413
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038177
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057272
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021078
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034533
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010818
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039393
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042768
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040403
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012243
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040173) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RSOKQALYKBRAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-18(2)23(31-28(35)36-29(7,8)9)27(34)32(19(3)4)25(22-16-11-10-12-17-22)26(33)30-24-20(5)14-13-15-21(24)6/h10-19,23,25H,1-9H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.77, 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-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).