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

C29H37FN4O4 — CID 156906131

IUPACN-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCC[C@@]1(CO)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1
InChIInChI=1S/C29H37FN4O4/c1-4-29(17-35)11-10-25(21-6-5-7-24(30)15-21)34(29)26(36)16-31-27(37)22-9-8-20(18(2)12-22)14-23-13-19(3)32-33-28(23)38/h5-9,12,15,19,23,25,32,35H,4,10-11,13-14,16-17H2,1-3H3,(H,31,37)(H,33,38)/t19?,23?,25-,29-/m0/s1
InChIKeySPNOVEJQCIXWCP-CJDTWXMCSA-N
MW524.64 g/mol
LogP2.94
Rot. Bonds8

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

N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906131) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906131
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC NameN-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCC[C@@]1(CO)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1
InChIInChI=1S/C29H37FN4O4/c1-4-29(17-35)11-10-25(21-6-5-7-24(30)15-21)34(29)26(36)16-31-27(37)22-9-8-20(18(2)12-22)14-23-13-19(3)32-33-28(23)38/h5-9,12,15,19,23,25,32,35H,4,10-11,13-14,16-17H2,1-3H3,(H,31,37)(H,33,38)/t19?,23?,25-,29-/m0/s1
InChIKeySPNOVEJQCIXWCP-CJDTWXMCSA-N
XLogP2.94
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906131) is N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)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,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is CC[C@@]1(CO)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1.
What is the InChIKey of N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is SPNOVEJQCIXWCP-CJDTWXMCSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-4-29(17-35)11-10-25(21-6-5-7-24(30)15-21)34(29)26(36)16-31-27(37)22-9-8-20(18(2)12-22)14-23-13-19(3)32-33-28(23)38/h5-9,12,15,19,23,25,32,35H,4,10-11,13-14,16-17H2,1-3H3,(H,31,37)(H,33,38)/t19?,23?,25-,29-/m0/s1.
What are the key properties of N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 524.64 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).