tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H41N3O4 — CID 18038171

IUPACtert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H41N3O4/c1-9-14-18(5)26-22(29)21(19-15-12-11-13-16-19)28(10-2)23(30)20(17(3)4)27-24(31)32-25(6,7)8/h11-13,15-18,20-21H,9-10,14H2,1-8H3,(H,26,29)(H,27,31)
InChIKeyIHLZTBBJTYWUDT-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.43
Rot. Bonds10

About tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038171) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038171
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H41N3O4/c1-9-14-18(5)26-22(29)21(19-15-12-11-13-16-19)28(10-2)23(30)20(17(3)4)27-24(31)32-25(6,7)8/h11-13,15-18,20-21H,9-10,14H2,1-8H3,(H,26,29)(H,27,31)
InChIKeyIHLZTBBJTYWUDT-UHFFFAOYSA-N
XLogP4.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038216
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038170
tert-butyl N-[3-methyl-1-[(2-methylcyclopropyl)-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 18040736
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039956
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066671
tert-butyl N-[1-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021221
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038036
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038891
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042251
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
CID 18013376
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038756
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038171) is tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IHLZTBBJTYWUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-9-14-18(5)26-22(29)21(19-15-12-11-13-16-19)28(10-2)23(30)20(17(3)4)27-24(31)32-25(6,7)8/h11-13,15-18,20-21H,9-10,14H2,1-8H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.43, 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-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).