tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H45N3O4 — CID 18043811

IUPACtert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)c(C)c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O4/c1-11-12-20(6)28-24(31)23(21-14-13-18(4)19(5)16-21)30(10)25(32)22(15-17(2)3)29-26(33)34-27(7,8)9/h13-14,16-17,20,22-23H,11-12,15H2,1-10H3,(H,28,31)(H,29,33)
InChIKeyIEMYNSHXKNLJIO-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043811) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18043811
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)c(C)c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O4/c1-11-12-20(6)28-24(31)23(21-14-13-18(4)19(5)16-21)30(10)25(32)22(15-17(2)3)29-26(33)34-27(7,8)9/h13-14,16-17,20,22-23H,11-12,15H2,1-10H3,(H,28,31)(H,29,33)
InChIKeyIEMYNSHXKNLJIO-UHFFFAOYSA-N
XLogP5.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate
CID 18043631
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045521
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043721
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043813
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043853
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046090
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055256
tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049556
tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030416
tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
CID 18045911
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046421
tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043811) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)c(C)c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IEMYNSHXKNLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-11-12-20(6)28-24(31)23(21-14-13-18(4)19(5)16-21)30(10)25(32)22(15-17(2)3)29-26(33)34-27(7,8)9/h13-14,16-17,20,22-23H,11-12,15H2,1-10H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.05, 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-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).