N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide

C41H44F2N8O5 — CID 171559164

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide
SMILESCN(CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC=O)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)CC3C#N)c2c1
InChIInChI=1S/C41H44F2N8O5/c1-50(30-14-15-34-33(22-30)32(16-18-45-34)38(54)47-25-37(53)51-26-41(42,43)23-31(51)24-44)19-9-8-17-46-39(55)36(21-29-12-6-3-7-13-29)49-40(56)35(48-27-52)20-28-10-4-2-5-11-28/h2-7,10-16,18,22,27,31,35-36H,8-9,17,19-21,23,25-26H2,1H3,(H,46,55)(H,47,54)(H,48,52)(H,49,56)/t31?,35?,36-/m1/s1
InChIKeyFIYZNILIBQXXFF-CPZHYIHGSA-N
MW766.85 g/mol
LogP3.14
Rot. Bonds18

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide (PubChem CID 171559164) has the molecular formula C41H44F2N8O5 and a molecular weight of 766.85 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide
PubChem CID171559164
Molecular FormulaC41H44F2N8O5
Molecular Weight766.85 g/mol
Exact Mass766.34
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide
SMILESCN(CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC=O)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)CC3C#N)c2c1
InChIInChI=1S/C41H44F2N8O5/c1-50(30-14-15-34-33(22-30)32(16-18-45-34)38(54)47-25-37(53)51-26-41(42,43)23-31(51)24-44)19-9-8-17-46-39(55)36(21-29-12-6-3-7-13-29)49-40(56)35(48-27-52)20-28-10-4-2-5-11-28/h2-7,10-16,18,22,27,31,35-36H,8-9,17,19-21,23,25-26H2,1H3,(H,46,55)(H,47,54)(H,48,52)(H,49,56)/t31?,35?,36-/m1/s1
InChIKeyFIYZNILIBQXXFF-CPZHYIHGSA-N
XLogP3.14
TPSA176.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.85
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide (CID 171559164) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide is CN(CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC=O)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)CC3C#N)c2c1.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide?
The InChIKey is FIYZNILIBQXXFF-CPZHYIHGSA-N. The full InChI is InChI=1S/C41H44F2N8O5/c1-50(30-14-15-34-33(22-30)32(16-18-45-34)38(54)47-25-37(53)51-26-41(42,43)23-31(51)24-44)19-9-8-17-46-39(55)36(21-29-12-6-3-7-13-29)49-40(56)35(48-27-52)20-28-10-4-2-5-11-28/h2-7,10-16,18,22,27,31,35-36H,8-9,17,19-21,23,25-26H2,1H3,(H,46,55)(H,47,54)(H,48,52)(H,49,56)/t31?,35?,36-/m1/s1.
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide has a molecular weight of 766.85 g/mol, XLogP of 3.14, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-[[(2R)-2-[(2-formamido-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]butyl-methylamino]quinoline-4-carboxamide is sourced from PubChem (CID 171559164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).