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

C32H43FN4O4 — CID 156906070

IUPACN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)N[C@@H](C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)C(C)C)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C32H43FN4O4/c1-18(2)28(31(40)37-26(12-13-27(37)32(5,6)41)22-8-7-9-25(33)17-22)34-29(38)23-11-10-21(19(3)14-23)16-24-15-20(4)35-36-30(24)39/h7-11,14,17-18,20,24,26-28,35,41H,12-13,15-16H2,1-6H3,(H,34,38)(H,36,39)/t20?,24?,26-,27+,28+/m0/s1
InChIKeyGABRGYMNNYQKAC-MDSUPTSQSA-N
MW566.72 g/mol
LogP3.96
Rot. Bonds8

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

N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906070) has the molecular formula C32H43FN4O4 and a molecular weight of 566.72 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906070
Molecular FormulaC32H43FN4O4
Molecular Weight566.72 g/mol
Exact Mass566.33
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)N[C@@H](C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)C(C)C)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C32H43FN4O4/c1-18(2)28(31(40)37-26(12-13-27(37)32(5,6)41)22-8-7-9-25(33)17-22)34-29(38)23-11-10-21(19(3)14-23)16-24-15-20(4)35-36-30(24)39/h7-11,14,17-18,20,24,26-28,35,41H,12-13,15-16H2,1-6H3,(H,34,38)(H,36,39)/t20?,24?,26-,27+,28+/m0/s1
InChIKeyGABRGYMNNYQKAC-MDSUPTSQSA-N
XLogP3.96
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide with MolForge

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Related Compounds

US10995084, Ex. No. 1A-1
CID 156906023
US10995084, Ex. No. 1A-2
CID 156906024
US10995084, Ex. No. 2A-1
CID 156906026
US10995084, Ex. No. 2B-3
CID 156906032
US10995084, Ex. No. 2B-4
CID 156906033
US10995084, Ex. No. 3A-4
CID 156906055
US10995084, Ex. No. 3A-6
CID 156906057
US10995084, Ex. No. 3A-7
CID 156906058
US10995084, Ex. No. 3A-9
CID 156906060
US10995084, Ex. No. 3A-11
CID 156906062
US10995084, Ex. No. 3A-13
CID 156906064
US10995084, Ex. No. 3A-15
CID 156906066

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906070) is N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)N[C@@H](C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)C(C)C)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is GABRGYMNNYQKAC-MDSUPTSQSA-N. The full InChI is InChI=1S/C32H43FN4O4/c1-18(2)28(31(40)37-26(12-13-27(37)32(5,6)41)22-8-7-9-25(33)17-22)34-29(38)23-11-10-21(19(3)14-23)16-24-15-20(4)35-36-30(24)39/h7-11,14,17-18,20,24,26-28,35,41H,12-13,15-16H2,1-6H3,(H,34,38)(H,36,39)/t20?,24?,26-,27+,28+/m0/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 566.72 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).