tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C24H37N3O5 — CID 18035063

IUPACtert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C24H37N3O5/c1-14(2)25-21(29)20(17-11-9-8-10-15(17)3)27(19-12-16(19)4)22(30)18(13-28)26-23(31)32-24(5,6)7/h8-11,14,16,18-20,28H,12-13H2,1-7H3,(H,25,29)(H,26,31)
InChIKeyOVIJGDWIAFQBLZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.68
Rot. Bonds8

About tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18035063) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18035063
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C24H37N3O5/c1-14(2)25-21(29)20(17-11-9-8-10-15(17)3)27(19-12-16(19)4)22(30)18(13-28)26-23(31)32-24(5,6)7/h8-11,14,16,18-20,28H,12-13H2,1-7H3,(H,25,29)(H,26,31)
InChIKeyOVIJGDWIAFQBLZ-UHFFFAOYSA-N
XLogP2.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18035213
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035069
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046448
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18035040
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057578
tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052373
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035238
methyl 2-[[2-[cyclobutyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18034792
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033643
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012265
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011978
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18035063) is tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OVIJGDWIAFQBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-14(2)25-21(29)20(17-11-9-8-10-15(17)3)27(19-12-16(19)4)22(30)18(13-28)26-23(31)32-24(5,6)7/h8-11,14,16,18-20,28H,12-13H2,1-7H3,(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 447.58 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).