(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C25H38N2O6 — CID 6574728

IUPAC(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)OC2=O
InChIInChI=1S/C25H38N2O6/c1-20(2)22(5)10-12-24(20,32-18(22)30)16(28)26-14-8-7-9-15-27-17(29)25-13-11-23(6,19(31)33-25)21(25,3)4/h7-15H2,1-6H3,(H,26,28)(H,27,29)/t22-,23+,24-,25-/m0/s1
InChIKeySEFPLPMHIMRHQU-NDBXHCKUSA-N
MW462.59 g/mol
LogP2.63
Rot. Bonds8

About (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6574728) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6574728
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)OC2=O
InChIInChI=1S/C25H38N2O6/c1-20(2)22(5)10-12-24(20,32-18(22)30)16(28)26-14-8-7-9-15-27-17(29)25-13-11-23(6,19(31)33-25)21(25,3)4/h7-15H2,1-6H3,(H,26,28)(H,27,29)/t22-,23+,24-,25-/m0/s1
InChIKeySEFPLPMHIMRHQU-NDBXHCKUSA-N
XLogP2.63
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6574728) is (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)OC2=O.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SEFPLPMHIMRHQU-NDBXHCKUSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-20(2)22(5)10-12-24(20,32-18(22)30)16(28)26-14-8-7-9-15-27-17(29)25-13-11-23(6,19(31)33-25)21(25,3)4/h7-15H2,1-6H3,(H,26,28)(H,27,29)/t22-,23+,24-,25-/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6574728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).