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

C25H41N3O5 — CID 18021248

IUPACtert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)NC(C)C)c1cccc(C)c1O
InChIInChI=1S/C25H41N3O5/c1-10-16(5)19(27-24(32)33-25(7,8)9)23(31)28(11-2)20(22(30)26-15(3)4)18-14-12-13-17(6)21(18)29/h12-16,19-20,29H,10-11H2,1-9H3,(H,26,30)(H,27,32)
InChIKeyBBVIONWANIFVQB-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.05
Rot. Bonds9

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

tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021248) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021248
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Nametert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)NC(C)C)c1cccc(C)c1O
InChIInChI=1S/C25H41N3O5/c1-10-16(5)19(27-24(32)33-25(7,8)9)23(31)28(11-2)20(22(30)26-15(3)4)18-14-12-13-17(6)21(18)29/h12-16,19-20,29H,10-11H2,1-9H3,(H,26,30)(H,27,32)
InChIKeyBBVIONWANIFVQB-UHFFFAOYSA-N
XLogP4.05
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021251
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021818
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042053
tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021188
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026380
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026382
tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
CID 18024803
tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
CID 18021953
ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18038361
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038357
tert-butyl N-[1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025530
tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024158

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021248) is tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)NC(C)C)c1cccc(C)c1O.
What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BBVIONWANIFVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-10-16(5)19(27-24(32)33-25(7,8)9)23(31)28(11-2)20(22(30)26-15(3)4)18-14-12-13-17(6)21(18)29/h12-16,19-20,29H,10-11H2,1-9H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).