3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C42H42N4O8 — CID 10372765

IUPAC3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCCCCNC(=O)C1OC2(c3ccccc3)CN(Cc3ccccc3)C(=O)C1O2)C1OC2(c3ccccc3)CN(Cc3ccccc3)C(=O)C1O2
InChIInChI=1S/C42H42N4O8/c47-37(33-35-39(49)45(25-29-15-5-1-6-16-29)27-41(51-33,53-35)31-19-9-3-10-20-31)43-23-13-14-24-44-38(48)34-36-40(50)46(26-30-17-7-2-8-18-30)28-42(52-34,54-36)32-21-11-4-12-22-32/h1-12,15-22,33-36H,13-14,23-28H2,(H,43,47)(H,44,48)
InChIKeyRISRPAQWZWPZLC-UHFFFAOYSA-N
MW730.82 g/mol
LogP3.36
Rot. Bonds13

About 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 10372765) has the molecular formula C42H42N4O8 and a molecular weight of 730.82 g/mol. Its IUPAC name is 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID10372765
Molecular FormulaC42H42N4O8
Molecular Weight730.82 g/mol
Exact Mass730.30
IUPAC Name3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCCCCNC(=O)C1OC2(c3ccccc3)CN(Cc3ccccc3)C(=O)C1O2)C1OC2(c3ccccc3)CN(Cc3ccccc3)C(=O)C1O2
InChIInChI=1S/C42H42N4O8/c47-37(33-35-39(49)45(25-29-15-5-1-6-16-29)27-41(51-33,53-35)31-19-9-3-10-20-31)43-23-13-14-24-44-38(48)34-36-40(50)46(26-30-17-7-2-8-18-30)28-42(52-34,54-36)32-21-11-4-12-22-32/h1-12,15-22,33-36H,13-14,23-28H2,(H,43,47)(H,44,48)
InChIKeyRISRPAQWZWPZLC-UHFFFAOYSA-N
XLogP3.36
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 10372765) is 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(NCCCCNC(=O)C1OC2(c3ccccc3)CN(Cc3ccccc3)C(=O)C1O2)C1OC2(c3ccccc3)CN(Cc3ccccc3)C(=O)C1O2.
What is the InChIKey of 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is RISRPAQWZWPZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O8/c47-37(33-35-39(49)45(25-29-15-5-1-6-16-29)27-41(51-33,53-35)31-19-9-3-10-20-31)43-23-13-14-24-44-38(48)34-36-40(50)46(26-30-17-7-2-8-18-30)28-42(52-34,54-36)32-21-11-4-12-22-32/h1-12,15-22,33-36H,13-14,23-28H2,(H,43,47)(H,44,48).
What are the key properties of 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 730.82 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-[(3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]butyl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 10372765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).