tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate

C62H98N4O5 — CID 155026838

IUPACtert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCN1c2cc(NC(=O)OC(C)(C)C)ccc2-c2ccc(NC(=O)OC(C)(C)C)cc2C1c1ccccc1
InChIInChI=1S/C62H98N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-41-57(67)63-46-37-31-32-38-47-66-56-49-52(65-60(69)71-62(5,6)7)43-45-54(56)53-44-42-51(64-59(68)70-61(2,3)4)48-55(53)58(66)50-39-34-33-35-40-50/h33-35,39-40,42-45,48-49,58H,8-32,36-38,41,46-47H2,1-7H3,(H,63,67)(H,64,68)(H,65,69)
InChIKeyVKAGMMGZHSKTMI-UHFFFAOYSA-N
MW979.49 g/mol
LogP18.41
Rot. Bonds35

About tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate

tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate (PubChem CID 155026838) has the molecular formula C62H98N4O5 and a molecular weight of 979.49 g/mol. Its IUPAC name is tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate
PubChem CID155026838
Molecular FormulaC62H98N4O5
Molecular Weight979.49 g/mol
Exact Mass978.75
IUPAC Nametert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCN1c2cc(NC(=O)OC(C)(C)C)ccc2-c2ccc(NC(=O)OC(C)(C)C)cc2C1c1ccccc1
InChIInChI=1S/C62H98N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-41-57(67)63-46-37-31-32-38-47-66-56-49-52(65-60(69)71-62(5,6)7)43-45-54(56)53-44-42-51(64-59(68)70-61(2,3)4)48-55(53)58(66)50-39-34-33-35-40-50/h33-35,39-40,42-45,48-49,58H,8-32,36-38,41,46-47H2,1-7H3,(H,63,67)(H,64,68)(H,65,69)
InChIKeyVKAGMMGZHSKTMI-UHFFFAOYSA-N
XLogP18.41
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.49
LogP ≤ 518.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate (CID 155026838) is tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCN1c2cc(NC(=O)OC(C)(C)C)ccc2-c2ccc(NC(=O)OC(C)(C)C)cc2C1c1ccccc1.
What is the InChIKey of tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate?
The InChIKey is VKAGMMGZHSKTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H98N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-41-57(67)63-46-37-31-32-38-47-66-56-49-52(65-60(69)71-62(5,6)7)43-45-54(56)53-44-42-51(64-59(68)70-61(2,3)4)48-55(53)58(66)50-39-34-33-35-40-50/h33-35,39-40,42-45,48-49,58H,8-32,36-38,41,46-47H2,1-7H3,(H,63,67)(H,64,68)(H,65,69).
What are the key properties of tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate?
tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate has a molecular weight of 979.49 g/mol, XLogP of 18.41, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate is sourced from PubChem (CID 155026838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).