(3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C25H34N4O3 — CID 143171493

IUPAC(3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESC[C@@H](C(=O)N[C@H]1CCC/C=C2/CC[C@@H](C(=O)NCc3ccccc3)N2C1=O)N1CCCC1
InChIInChI=1S/C25H34N4O3/c1-18(28-15-7-8-16-28)23(30)27-21-12-6-5-11-20-13-14-22(29(20)25(21)32)24(31)26-17-19-9-3-2-4-10-19/h2-4,9-11,18,21-22H,5-8,12-17H2,1H3,(H,26,31)(H,27,30)/b20-11-/t18-,21-,22-/m0/s1
InChIKeyQHDWOJIHBZZDDT-PLZXGLEMSA-N
MW438.57 g/mol
LogP2.33
Rot. Bonds6

About (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 143171493) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID143171493
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESC[C@@H](C(=O)N[C@H]1CCC/C=C2/CC[C@@H](C(=O)NCc3ccccc3)N2C1=O)N1CCCC1
InChIInChI=1S/C25H34N4O3/c1-18(28-15-7-8-16-28)23(30)27-21-12-6-5-11-20-13-14-22(29(20)25(21)32)24(31)26-17-19-9-3-2-4-10-19/h2-4,9-11,18,21-22H,5-8,12-17H2,1H3,(H,26,31)(H,27,30)/b20-11-/t18-,21-,22-/m0/s1
InChIKeyQHDWOJIHBZZDDT-PLZXGLEMSA-N
XLogP2.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Related Compounds

(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
(3S,6S,9aS)-N-benzyl-6-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900699
N-benzyl-1-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25479597
N-benzyl-1-[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 46631267
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
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(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
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(2S)-N-benzyl-1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxamide
CID 15682110
(8aS)-N-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712402
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 143171493) is (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is C[C@@H](C(=O)N[C@H]1CCC/C=C2/CC[C@@H](C(=O)NCc3ccccc3)N2C1=O)N1CCCC1.
What is the InChIKey of (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is QHDWOJIHBZZDDT-PLZXGLEMSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18(28-15-7-8-16-28)23(30)27-21-12-6-5-11-20-13-14-22(29(20)25(21)32)24(31)26-17-19-9-3-2-4-10-19/h2-4,9-11,18,21-22H,5-8,12-17H2,1H3,(H,26,31)(H,27,30)/b20-11-/t18-,21-,22-/m0/s1.
What are the key properties of (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10Z)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 143171493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).