(4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate

C29H40N4O7 — CID 76802488

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
SMILESCNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)OC4C(=O)OCC4(C)C)c3)N2C1=O
InChIInChI=1S/C29H40N4O7/c1-17(30-4)24(34)32-21-11-6-5-10-20-12-13-22(33(20)26(21)36)25(35)31-15-18-8-7-9-19(14-18)27(37)40-23-28(38)39-16-29(23,2)3/h7-9,14,17,20-23,30H,5-6,10-13,15-16H2,1-4H3,(H,31,35)(H,32,34)
InChIKeyMJIAIUZJISHMQE-UHFFFAOYSA-N
MW556.66 g/mol
LogP1.44
Rot. Bonds8

About (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate

(4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate (PubChem CID 76802488) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
PubChem CID76802488
Molecular FormulaC29H40N4O7
Molecular Weight556.66 g/mol
Exact Mass556.29
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
SMILESCNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)OC4C(=O)OCC4(C)C)c3)N2C1=O
InChIInChI=1S/C29H40N4O7/c1-17(30-4)24(34)32-21-11-6-5-10-20-12-13-22(33(20)26(21)36)25(35)31-15-18-8-7-9-19(14-18)27(37)40-23-28(38)39-16-29(23,2)3/h7-9,14,17,20-23,30H,5-6,10-13,15-16H2,1-4H3,(H,31,35)(H,32,34)
InChIKeyMJIAIUZJISHMQE-UHFFFAOYSA-N
XLogP1.44
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
CID 130291000
6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 77246787
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837387
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-(7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-2-carbonyl)phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837382
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[[(2S)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837381
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 66993255
(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-[(8S)-8-methyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-2-carbonyl]phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291077
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-(3-methylbut-2-enoylamino)phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291072
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291044
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291910
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 87224584
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 163541481

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate (CID 76802488) is (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate is CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)OC4C(=O)OCC4(C)C)c3)N2C1=O.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate?
The InChIKey is MJIAIUZJISHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O7/c1-17(30-4)24(34)32-21-11-6-5-10-20-12-13-22(33(20)26(21)36)25(35)31-15-18-8-7-9-19(14-18)27(37)40-23-28(38)39-16-29(23,2)3/h7-9,14,17,20-23,30H,5-6,10-13,15-16H2,1-4H3,(H,31,35)(H,32,34).
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate?
(4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate has a molecular weight of 556.66 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 3-[[[6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 76802488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).