tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

C25H39N3O5 — CID 18018206

IUPACtert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C25H39N3O5/c1-8-9-17(4)27-23(31)22(18-10-11-20(29)16(3)12-18)28(19-13-15(19)2)21(30)14-26-24(32)33-25(5,6)7/h10-12,15,17,19,22,29H,8-9,13-14H2,1-7H3,(H,26,32)(H,27,31)
InChIKeySDWAUTYQMDCLFF-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (PubChem CID 18018206) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
PubChem CID18018206
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Nametert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C25H39N3O5/c1-8-9-17(4)27-23(31)22(18-10-11-20(29)16(3)12-18)28(19-13-15(19)2)21(30)14-26-24(32)33-25(5,6)7/h10-12,15,17,19,22,29H,8-9,13-14H2,1-7H3,(H,26,32)(H,27,31)
InChIKeySDWAUTYQMDCLFF-UHFFFAOYSA-N
XLogP3.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018086
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215598
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040961
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015596
tert-butyl N-[2-[cyclopropyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016556
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039581
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019060
tert-butyl N-[2-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18017696
tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022481
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011080
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (CID 18018206) is tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The InChIKey is SDWAUTYQMDCLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-8-9-17(4)27-23(31)22(18-10-11-20(29)16(3)12-18)28(19-13-15(19)2)21(30)14-26-24(32)33-25(5,6)7/h10-12,15,17,19,22,29H,8-9,13-14H2,1-7H3,(H,26,32)(H,27,31).
What are the key properties of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 461.60 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).