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

C31H41FN4O4 — CID 156906069

IUPACN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)O
InChIInChI=1S/C31H41FN4O4/c1-6-25(30(39)36-26(12-13-27(36)31(4,5)40)21-8-7-9-24(32)17-21)33-28(37)22-11-10-20(18(2)14-22)16-23-15-19(3)34-35-29(23)38/h7-11,14,17,19,23,25-27,34,40H,6,12-13,15-16H2,1-5H3,(H,33,37)(H,35,38)/t19?,23?,25-,26+,27-/m1/s1
InChIKeyDOUJWNZFXIDPCK-BQHGSVEZSA-N
MW552.69 g/mol
LogP3.72
Rot. Bonds8

About N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-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]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906069) has the molecular formula C31H41FN4O4 and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-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]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906069
Molecular FormulaC31H41FN4O4
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)O
InChIInChI=1S/C31H41FN4O4/c1-6-25(30(39)36-26(12-13-27(36)31(4,5)40)21-8-7-9-24(32)17-21)33-28(37)22-11-10-20(18(2)14-22)16-23-15-19(3)34-35-29(23)38/h7-11,14,17,19,23,25-27,34,40H,6,12-13,15-16H2,1-5H3,(H,33,37)(H,35,38)/t19?,23?,25-,26+,27-/m1/s1
InChIKeyDOUJWNZFXIDPCK-BQHGSVEZSA-N
XLogP3.72
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.72
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]-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]-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]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906069) is N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-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]-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]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is CC[C@@H](NC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1)C(=O)N1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)O.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is DOUJWNZFXIDPCK-BQHGSVEZSA-N. The full InChI is InChI=1S/C31H41FN4O4/c1-6-25(30(39)36-26(12-13-27(36)31(4,5)40)21-8-7-9-24(32)17-21)33-28(37)22-11-10-20(18(2)14-22)16-23-15-19(3)34-35-29(23)38/h7-11,14,17,19,23,25-27,34,40H,6,12-13,15-16H2,1-5H3,(H,33,37)(H,35,38)/t19?,23?,25-,26+,27-/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-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]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 552.69 g/mol, XLogP of 3.72, 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]-1-oxobutan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).