6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C32H45N5O6 — CID 76802469

IUPAC6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)c3)N2C1=O
InChIInChI=1S/C32H45N5O6/c1-19(33-5)25(38)36-23-12-7-6-11-22-13-14-24(37(22)27(23)40)26(39)34-18-20-9-8-10-21(17-20)35-28(41)32-16-15-31(4,29(42)43-32)30(32,2)3/h8-10,17,19,22-24,33H,6-7,11-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,38)
InChIKeyJBRNSUZCYABYGY-UHFFFAOYSA-N
MW595.74 g/mol
LogP2.39
Rot. Bonds8

About 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 76802469) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID76802469
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Name6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)c3)N2C1=O
InChIInChI=1S/C32H45N5O6/c1-19(33-5)25(38)36-23-12-7-6-11-22-13-14-24(37(22)27(23)40)26(39)34-18-20-9-8-10-21(17-20)35-28(41)32-16-15-31(4,29(42)43-32)30(32,2)3/h8-10,17,19,22-24,33H,6-7,11-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,38)
InChIKeyJBRNSUZCYABYGY-UHFFFAOYSA-N
XLogP2.39
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 76802469) is 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)c3)N2C1=O.
What is the InChIKey of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is JBRNSUZCYABYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-19(33-5)25(38)36-23-12-7-6-11-22-13-14-24(37(22)27(23)40)26(39)34-18-20-9-8-10-21(17-20)35-28(41)32-16-15-31(4,29(42)43-32)30(32,2)3/h8-10,17,19,22-24,33H,6-7,11-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,38).
What are the key properties of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 76802469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).