N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

C31H38FN5O4 — CID 156906051

IUPACN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCC[C@@H](NC(=O)c1ccc(OC2CC(C)NNC2=O)c(C)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C#N
InChIInChI=1S/C31H38FN5O4/c1-6-23(30(40)37-24(20-8-7-9-22(32)16-20)11-13-27(37)31(4,5)17-33)34-28(38)21-10-12-25(18(2)14-21)41-26-15-19(3)35-36-29(26)39/h7-10,12,14,16,19,23-24,26-27,35H,6,11,13,15H2,1-5H3,(H,34,38)(H,36,39)/t19?,23-,24+,26?,27-/m1/s1
InChIKeyGFOUMALTTNACLO-OTHMYWQISA-N
MW563.67 g/mol
LogP4.09
Rot. Bonds8

About N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906051) has the molecular formula C31H38FN5O4 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906051
Molecular FormulaC31H38FN5O4
Molecular Weight563.67 g/mol
Exact Mass563.29
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCC[C@@H](NC(=O)c1ccc(OC2CC(C)NNC2=O)c(C)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C#N
InChIInChI=1S/C31H38FN5O4/c1-6-23(30(40)37-24(20-8-7-9-22(32)16-20)11-13-27(37)31(4,5)17-33)34-28(38)21-10-12-25(18(2)14-21)41-26-15-19(3)35-36-29(26)39/h7-10,12,14,16,19,23-24,26-27,35H,6,11,13,15H2,1-5H3,(H,34,38)(H,36,39)/t19?,23-,24+,26?,27-/m1/s1
InChIKeyGFOUMALTTNACLO-OTHMYWQISA-N
XLogP4.09
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906051) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is CC[C@@H](NC(=O)c1ccc(OC2CC(C)NNC2=O)c(C)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C#N.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is GFOUMALTTNACLO-OTHMYWQISA-N. The full InChI is InChI=1S/C31H38FN5O4/c1-6-23(30(40)37-24(20-8-7-9-22(32)16-20)11-13-27(37)31(4,5)17-33)34-28(38)21-10-12-25(18(2)14-21)41-26-15-19(3)35-36-29(26)39/h7-10,12,14,16,19,23-24,26-27,35H,6,11,13,15H2,1-5H3,(H,34,38)(H,36,39)/t19?,23-,24+,26?,27-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 563.67 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).