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

C32H43FN4O4 — CID 156906058

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)CCCO)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C32H43FN4O4/c1-20-15-24(10-9-22(20)17-25-16-21(2)35-36-31(25)41)30(40)34-19-29(39)37-27(23-7-5-8-26(33)18-23)11-12-28(37)32(3,4)13-6-14-38/h5,7-10,15,18,21,25,27-28,35,38H,6,11-14,16-17,19H2,1-4H3,(H,34,40)(H,36,41)/t21?,25?,27-,28+/m0/s1
InChIKeyVVOYVRBOHKWXAG-QBLRVQJVSA-N
MW566.72 g/mol
LogP3.97
Rot. Bonds10

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

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906058) has the molecular formula C32H43FN4O4 and a molecular weight of 566.72 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906058
Molecular FormulaC32H43FN4O4
Molecular Weight566.72 g/mol
Exact Mass566.33
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)CCCO)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C32H43FN4O4/c1-20-15-24(10-9-22(20)17-25-16-21(2)35-36-31(25)41)30(40)34-19-29(39)37-27(23-7-5-8-26(33)18-23)11-12-28(37)32(3,4)13-6-14-38/h5,7-10,15,18,21,25,27-28,35,38H,6,11-14,16-17,19H2,1-4H3,(H,34,40)(H,36,41)/t21?,25?,27-,28+/m0/s1
InChIKeyVVOYVRBOHKWXAG-QBLRVQJVSA-N
XLogP3.97
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906058) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)CCCO)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is VVOYVRBOHKWXAG-QBLRVQJVSA-N. The full InChI is InChI=1S/C32H43FN4O4/c1-20-15-24(10-9-22(20)17-25-16-21(2)35-36-31(25)41)30(40)34-19-29(39)37-27(23-7-5-8-26(33)18-23)11-12-28(37)32(3,4)13-6-14-38/h5,7-10,15,18,21,25,27-28,35,38H,6,11-14,16-17,19H2,1-4H3,(H,34,40)(H,36,41)/t21?,25?,27-,28+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 566.72 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(5-hydroxy-2-methylpentan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).