tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C31H45N3O4 — CID 18014279

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
InChIInChI=1S/C31H45N3O4/c1-21(2)17-18-23(4)34(29(36)24(5)33-30(37)38-31(6,7)8)27(26-16-12-13-22(3)19-26)28(35)32-20-25-14-10-9-11-15-25/h9-16,19,21,23-24,27H,17-18,20H2,1-8H3,(H,32,35)(H,33,37)
InChIKeyJWQDVXURKXANCC-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.92
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014279) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18014279
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
InChIInChI=1S/C31H45N3O4/c1-21(2)17-18-23(4)34(29(36)24(5)33-30(37)38-31(6,7)8)27(26-16-12-13-22(3)19-26)28(35)32-20-25-14-10-9-11-15-25/h9-16,19,21,23-24,27H,17-18,20H2,1-8H3,(H,32,35)(H,33,37)
InChIKeyJWQDVXURKXANCC-UHFFFAOYSA-N
XLogP5.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-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

methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18014287
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217461
tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217369
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217581
ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18217378
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060089
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217596
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013424
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043919
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037274
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211626
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18014279) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JWQDVXURKXANCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-21(2)17-18-23(4)34(29(36)24(5)33-30(37)38-31(6,7)8)27(26-16-12-13-22(3)19-26)28(35)32-20-25-14-10-9-11-15-25/h9-16,19,21,23-24,27H,17-18,20H2,1-8H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 5.92, 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-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).