benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate

C23H31N3O6 — CID 59142696

IUPACbenzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
SMILESO=C(NCCCC1CCCC(NC(=O)ON2C(=O)CCC2=O)CC1)OCc1ccccc1
InChIInChI=1S/C23H31N3O6/c27-20-13-14-21(28)26(20)32-23(30)25-19-10-4-8-17(11-12-19)9-5-15-24-22(29)31-16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2,(H,24,29)(H,25,30)
InChIKeyIMXNEHBCRPZVBN-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.43
Rot. Bonds8

About benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate

benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate (PubChem CID 59142696) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
PubChem CID59142696
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Namebenzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
SMILESO=C(NCCCC1CCCC(NC(=O)ON2C(=O)CCC2=O)CC1)OCc1ccccc1
InChIInChI=1S/C23H31N3O6/c27-20-13-14-21(28)26(20)32-23(30)25-19-10-4-8-17(11-12-19)9-5-15-24-22(29)31-16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2,(H,24,29)(H,25,30)
InChIKeyIMXNEHBCRPZVBN-UHFFFAOYSA-N
XLogP3.43
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate (CID 59142696) is benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate is O=C(NCCCC1CCCC(NC(=O)ON2C(=O)CCC2=O)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate?
The InChIKey is IMXNEHBCRPZVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c27-20-13-14-21(28)26(20)32-23(30)25-19-10-4-8-17(11-12-19)9-5-15-24-22(29)31-16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2,(H,24,29)(H,25,30).
What are the key properties of benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate?
benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate is sourced from PubChem (CID 59142696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).