[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate

C28H26F3N7O3 — CID 138514935

IUPAC[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1N[C@H]1CCC[C@H]1O
InChIInChI=1S/C28H26F3N7O3/c29-28(30,31)16-13-20(35-19-11-6-12-21(19)39)23(34-14-16)24(32)41-27(33)38-25-26(40)36-18-10-5-4-9-17(18)22(37-25)15-7-2-1-3-8-15/h1-5,7-10,13-14,19,21,25,32,35,39H,6,11-12H2,(H2,33,38)(H,36,40)/b32-24+/t19-,21+,25+/m0/s1
InChIKeyNFMAMUOOXCTAMQ-DJARIUJGSA-N
MW565.56 g/mol
LogP3.90
Rot. Bonds5

About [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 138514935) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate
PubChem CID138514935
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1N[C@H]1CCC[C@H]1O
InChIInChI=1S/C28H26F3N7O3/c29-28(30,31)16-13-20(35-19-11-6-12-21(19)39)23(34-14-16)24(32)41-27(33)38-25-26(40)36-18-10-5-4-9-17(18)22(37-25)15-7-2-1-3-8-15/h1-5,7-10,13-14,19,21,25,32,35,39H,6,11-12H2,(H2,33,38)(H,36,40)/b32-24+/t19-,21+,25+/m0/s1
InChIKeyNFMAMUOOXCTAMQ-DJARIUJGSA-N
XLogP3.90
TPSA158.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
The IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate (CID 138514935) is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate.
What is the SMILES notation for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
The canonical SMILES for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1N[C@H]1CCC[C@H]1O.
What is the InChIKey of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
The InChIKey is NFMAMUOOXCTAMQ-DJARIUJGSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c29-28(30,31)16-13-20(35-19-11-6-12-21(19)39)23(34-14-16)24(32)41-27(33)38-25-26(40)36-18-10-5-4-9-17(18)22(37-25)15-7-2-1-3-8-15/h1-5,7-10,13-14,19,21,25,32,35,39H,6,11-12H2,(H2,33,38)(H,36,40)/b32-24+/t19-,21+,25+/m0/s1.
What are the key properties of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate?
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 565.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(1S,2R)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 138514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).