(3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C28H46N6O2 — CID 67301279

IUPAC(3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCN[C@@H](C)CN[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(NC/C=C/CN(C)C)c3)N2C1=O
InChIInChI=1S/C28H46N6O2/c1-21(29-2)19-31-25-13-6-5-12-24-14-15-26(34(24)28(25)36)27(35)32-20-22-10-9-11-23(18-22)30-16-7-8-17-33(3)4/h7-11,18,21,24-26,29-31H,5-6,12-17,19-20H2,1-4H3,(H,32,35)/b8-7+/t21-,24-,25-,26-/m0/s1
InChIKeyXVZIYXOXPZOTLX-BZTBXGLDSA-N
MW498.72 g/mol
LogP2.33
Rot. Bonds12

About (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 67301279) has the molecular formula C28H46N6O2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID67301279
Molecular FormulaC28H46N6O2
Molecular Weight498.72 g/mol
Exact Mass498.37
IUPAC Name(3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCN[C@@H](C)CN[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(NC/C=C/CN(C)C)c3)N2C1=O
InChIInChI=1S/C28H46N6O2/c1-21(29-2)19-31-25-13-6-5-12-24-14-15-26(34(24)28(25)36)27(35)32-20-22-10-9-11-23(18-22)30-16-7-8-17-33(3)4/h7-11,18,21,24-26,29-31H,5-6,12-17,19-20H2,1-4H3,(H,32,35)/b8-7+/t21-,24-,25-,26-/m0/s1
InChIKeyXVZIYXOXPZOTLX-BZTBXGLDSA-N
XLogP2.33
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Related Compounds

(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,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
[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 66993660
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
(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)-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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 67301279) is (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](C)CN[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(NC/C=C/CN(C)C)c3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is XVZIYXOXPZOTLX-BZTBXGLDSA-N. The full InChI is InChI=1S/C28H46N6O2/c1-21(29-2)19-31-25-13-6-5-12-24-14-15-26(34(24)28(25)36)27(35)32-20-22-10-9-11-23(18-22)30-16-7-8-17-33(3)4/h7-11,18,21,24-26,29-31H,5-6,12-17,19-20H2,1-4H3,(H,32,35)/b8-7+/t21-,24-,25-,26-/m0/s1.
What are the key properties of (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 498.72 g/mol, XLogP of 2.33, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-[[3-[[(E)-4-(dimethylamino)but-2-enyl]amino]phenyl]methyl]-6-[[(2S)-2-(methylamino)propyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 67301279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).