tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H43N3O4 — CID 18046193

IUPACtert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1
InChIInChI=1S/C27H43N3O4/c1-17(2)15-22(29-26(33)34-27(6,7)8)25(32)30(21-13-10-14-21)23(24(31)28-18(3)4)20-12-9-11-19(5)16-20/h9,11-12,16-18,21-23H,10,13-15H2,1-8H3,(H,28,31)(H,29,33)
InChIKeyDPYWLOWLYTZXIK-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.88
Rot. Bonds9

About tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046193) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046193
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1
InChIInChI=1S/C27H43N3O4/c1-17(2)15-22(29-26(33)34-27(6,7)8)25(32)30(21-13-10-14-21)23(24(31)28-18(3)4)20-12-9-11-19(5)16-20/h9,11-12,16-18,21-23H,10,13-15H2,1-8H3,(H,28,31)(H,29,33)
InChIKeyDPYWLOWLYTZXIK-UHFFFAOYSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046313
tert-butyl N-[1-[cyclopropyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045056
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046149
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215097
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045913
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046213
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-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045009
tert-butyl N-[1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214065
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046268
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046292
tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046193) is tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1.
What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DPYWLOWLYTZXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-17(2)15-22(29-26(33)34-27(6,7)8)25(32)30(21-13-10-14-21)23(24(31)28-18(3)4)20-12-9-11-19(5)16-20/h9,11-12,16-18,21-23H,10,13-15H2,1-8H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).