tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C37H57N3O4 — CID 18218134

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1c(C)cccc1C
InChIInChI=1S/C37H57N3O4/c1-8-10-12-13-14-19-26-40(33(34(41)38-25-18-11-9-2)32-28(3)21-20-22-29(32)4)35(42)31(27-30-23-16-15-17-24-30)39-36(43)44-37(5,6)7/h15-17,20-24,31,33H,8-14,18-19,25-27H2,1-7H3,(H,38,41)(H,39,43)
InChIKeyREYFRTFJJKOQNQ-UHFFFAOYSA-N
MW607.88 g/mol
LogP7.98
Rot. Bonds18

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18218134) has the molecular formula C37H57N3O4 and a molecular weight of 607.88 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18218134
Molecular FormulaC37H57N3O4
Molecular Weight607.88 g/mol
Exact Mass607.43
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1c(C)cccc1C
InChIInChI=1S/C37H57N3O4/c1-8-10-12-13-14-19-26-40(33(34(41)38-25-18-11-9-2)32-28(3)21-20-22-29(32)4)35(42)31(27-30-23-16-15-17-24-30)39-36(43)44-37(5,6)7/h15-17,20-24,31,33H,8-14,18-19,25-27H2,1-7H3,(H,38,41)(H,39,43)
InChIKeyREYFRTFJJKOQNQ-UHFFFAOYSA-N
XLogP7.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217851
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211579
methyl 2-[[2-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218137
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217855
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217637
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217850
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217759
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217804
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
CID 18037850
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037555
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18218134) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is REYFRTFJJKOQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O4/c1-8-10-12-13-14-19-26-40(33(34(41)38-25-18-11-9-2)32-28(3)21-20-22-29(32)4)35(42)31(27-30-23-16-15-17-24-30)39-36(43)44-37(5,6)7/h15-17,20-24,31,33H,8-14,18-19,25-27H2,1-7H3,(H,38,41)(H,39,43).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 607.88 g/mol, XLogP of 7.98, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18218134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).