tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H41N3O4 — CID 18214757

IUPACtert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C29H41N3O4/c1-7-8-19-30-26(33)25(23-17-13-10-14-18-23)32(21(2)3)27(34)24(20-22-15-11-9-12-16-22)31-28(35)36-29(4,5)6/h9-18,21,24-25H,7-8,19-20H2,1-6H3,(H,30,33)(H,31,35)
InChIKeyXDRILLBQOSHVMD-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.02
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214757) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18214757
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C29H41N3O4/c1-7-8-19-30-26(33)25(23-17-13-10-14-18-23)32(21(2)3)27(34)24(20-22-15-11-9-12-16-22)31-28(35)36-29(4,5)6/h9-18,21,24-25H,7-8,19-20H2,1-6H3,(H,30,33)(H,31,35)
InChIKeyXDRILLBQOSHVMD-UHFFFAOYSA-N
XLogP5.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.02
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-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214832
tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217324
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068740
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216227
tert-butyl N-[1-[butan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216229
methyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18214859
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214052
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216452
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210767
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-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214337
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214757) is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XDRILLBQOSHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-7-8-19-30-26(33)25(23-17-13-10-14-18-23)32(21(2)3)27(34)24(20-22-15-11-9-12-16-22)31-28(35)36-29(4,5)6/h9-18,21,24-25H,7-8,19-20H2,1-6H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.02, 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-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).