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

C27H43N3O4 — CID 18043721

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H43N3O4/c1-10-13-19(5)28-24(31)23(21-15-12-14-20(11-2)17-21)30(9)25(32)22(16-18(3)4)29-26(33)34-27(6,7)8/h11-12,14-15,17-19,22-23H,2,10,13,16H2,1,3-9H3,(H,28,31)(H,29,33)
InChIKeyXPFXFEYHGDNPFC-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.07
Rot. Bonds11

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043721) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18043721
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H43N3O4/c1-10-13-19(5)28-24(31)23(21-15-12-14-20(11-2)17-21)30(9)25(32)22(16-18(3)4)29-26(33)34-27(6,7)8/h11-12,14-15,17-19,22-23H,2,10,13,16H2,1,3-9H3,(H,28,31)(H,29,33)
InChIKeyXPFXFEYHGDNPFC-UHFFFAOYSA-N
XLogP5.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.07
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-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047141
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
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032606
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048563
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056831
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058541
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-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048567
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044290
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213753
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-ethenylphenyl)-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-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043721) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-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-ethenylphenyl)-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-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XPFXFEYHGDNPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-10-13-19(5)28-24(31)23(21-15-12-14-20(11-2)17-21)30(9)25(32)22(16-18(3)4)29-26(33)34-27(6,7)8/h11-12,14-15,17-19,22-23H,2,10,13,16H2,1,3-9H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 5.07, 11 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-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).