tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C31H51N3O4 — CID 18014937

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCCC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H51N3O4/c1-8-11-13-14-15-17-22-34(29(36)24(4)33-30(37)38-31(5,6)7)27(28(35)32-21-16-12-9-2)26-20-18-19-25(10-3)23-26/h10,18-20,23-24,27H,3,8-9,11-17,21-22H2,1-2,4-7H3,(H,32,35)(H,33,37)
InChIKeySNYVBLXFBFMBRP-UHFFFAOYSA-N
MW529.77 g/mol
LogP6.78
Rot. Bonds17

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014937) has the molecular formula C31H51N3O4 and a molecular weight of 529.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014937
Molecular FormulaC31H51N3O4
Molecular Weight529.77 g/mol
Exact Mass529.39
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCCC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H51N3O4/c1-8-11-13-14-15-17-22-34(29(36)24(4)33-30(37)38-31(5,6)7)27(28(35)32-21-16-12-9-2)26-20-18-19-25(10-3)23-26/h10,18-20,23-24,27H,3,8-9,11-17,21-22H2,1-2,4-7H3,(H,32,35)(H,33,37)
InChIKeySNYVBLXFBFMBRP-UHFFFAOYSA-N
XLogP6.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 56.78
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-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042582
methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate
CID 18013522
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014088
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013227
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211474
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057117
methyl 2-[[2-(3-ethenylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18048862
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212042
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011142
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18014937) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SNYVBLXFBFMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O4/c1-8-11-13-14-15-17-22-34(29(36)24(4)33-30(37)38-31(5,6)7)27(28(35)32-21-16-12-9-2)26-20-18-19-25(10-3)23-26/h10,18-20,23-24,27H,3,8-9,11-17,21-22H2,1-2,4-7H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 529.77 g/mol, XLogP of 6.78, 17 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-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).