N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide

C37H46F2N6O5 — CID 162559611

IUPACN-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide
SMILESCCC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccnc3ccccc23)C(C)(C)C)[C@H](C(=O)NC(CC(F)F)C(=O)C(=O)N[C@@H](C)c2ccccc2)[C@H]1N
InChIInChI=1S/C37H46F2N6O5/c1-6-12-23-20-45(36(50)32(37(3,4)5)44-33(47)25-17-18-41-26-16-11-10-15-24(25)26)30(29(23)40)34(48)43-27(19-28(38)39)31(46)35(49)42-21(2)22-13-8-7-9-14-22/h7-11,13-18,21,23,27-30,32H,6,12,19-20,40H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t21-,23-,27?,29-,30-,32+/m0/s1
InChIKeyRPSDBEPIYWLIAS-QEKNMQAKSA-N
MW692.81 g/mol
LogP3.92
Rot. Bonds13

About N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide

N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide (PubChem CID 162559611) has the molecular formula C37H46F2N6O5 and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide
PubChem CID162559611
Molecular FormulaC37H46F2N6O5
Molecular Weight692.81 g/mol
Exact Mass692.35
IUPAC NameN-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide
SMILESCCC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccnc3ccccc23)C(C)(C)C)[C@H](C(=O)NC(CC(F)F)C(=O)C(=O)N[C@@H](C)c2ccccc2)[C@H]1N
InChIInChI=1S/C37H46F2N6O5/c1-6-12-23-20-45(36(50)32(37(3,4)5)44-33(47)25-17-18-41-26-16-11-10-15-24(25)26)30(29(23)40)34(48)43-27(19-28(38)39)31(46)35(49)42-21(2)22-13-8-7-9-14-22/h7-11,13-18,21,23,27-30,32H,6,12,19-20,40H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t21-,23-,27?,29-,30-,32+/m0/s1
InChIKeyRPSDBEPIYWLIAS-QEKNMQAKSA-N
XLogP3.92
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.81
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide (CID 162559611) is N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide is CCC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccnc3ccccc23)C(C)(C)C)[C@H](C(=O)NC(CC(F)F)C(=O)C(=O)N[C@@H](C)c2ccccc2)[C@H]1N.
What is the InChIKey of N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?
The InChIKey is RPSDBEPIYWLIAS-QEKNMQAKSA-N. The full InChI is InChI=1S/C37H46F2N6O5/c1-6-12-23-20-45(36(50)32(37(3,4)5)44-33(47)25-17-18-41-26-16-11-10-15-24(25)26)30(29(23)40)34(48)43-27(19-28(38)39)31(46)35(49)42-21(2)22-13-8-7-9-14-22/h7-11,13-18,21,23,27-30,32H,6,12,19-20,40H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t21-,23-,27?,29-,30-,32+/m0/s1.
What are the key properties of N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide?
N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide has a molecular weight of 692.81 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,3S,4S)-3-amino-2-[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 162559611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).