tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

C29H41N3O4 — CID 18013949

IUPACtert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H41N3O4/c1-6-7-8-15-20-32(27(34)22(2)31-28(35)36-29(3,4)5)25(24-18-13-10-14-19-24)26(33)30-21-23-16-11-9-12-17-23/h9-14,16-19,22,25H,6-8,15,20-21H2,1-5H3,(H,30,33)(H,31,35)
InChIKeyRRHCJWNQUIKPPE-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.37
Rot. Bonds12

About tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013949) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18013949
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H41N3O4/c1-6-7-8-15-20-32(27(34)22(2)31-28(35)36-29(3,4)5)25(24-18-13-10-14-19-24)26(33)30-21-23-16-11-9-12-17-23/h9-14,16-19,22,25H,6-8,15,20-21H2,1-5H3,(H,30,33)(H,31,35)
InChIKeyRRHCJWNQUIKPPE-UHFFFAOYSA-N
XLogP5.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013544
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015074
tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014798
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011099
tert-butyl N-[1-[hexyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013943
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014999
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014144
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026249
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058979
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013574
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (CID 18013949) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RRHCJWNQUIKPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-6-7-8-15-20-32(27(34)22(2)31-28(35)36-29(3,4)5)25(24-18-13-10-14-19-24)26(33)30-21-23-16-11-9-12-17-23/h9-14,16-19,22,25H,6-8,15,20-21H2,1-5H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.37, 12 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)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).