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

C30H39FN4O4 — CID 156906074

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1C(C)C1CC(C)NNC1=O
InChIInChI=1S/C30H39FN4O4/c1-17-13-21(9-10-23(17)19(3)24-14-18(2)33-34-29(24)38)28(37)32-16-27(36)35-25(11-12-26(35)30(4,5)39)20-7-6-8-22(31)15-20/h6-10,13,15,18-19,24-26,33,39H,11-12,14,16H2,1-5H3,(H,32,37)(H,34,38)/t18?,19?,24?,25-,26+/m0/s1
InChIKeyPEONQMAWKOAUMK-QCUAZRQOSA-N
MW538.66 g/mol
LogP3.50
Rot. Bonds7

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

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide (PubChem CID 156906074) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide
PubChem CID156906074
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1C(C)C1CC(C)NNC1=O
InChIInChI=1S/C30H39FN4O4/c1-17-13-21(9-10-23(17)19(3)24-14-18(2)33-34-29(24)38)28(37)32-16-27(36)35-25(11-12-26(35)30(4,5)39)20-7-6-8-22(31)15-20/h6-10,13,15,18-19,24-26,33,39H,11-12,14,16H2,1-5H3,(H,32,37)(H,34,38)/t18?,19?,24?,25-,26+/m0/s1
InChIKeyPEONQMAWKOAUMK-QCUAZRQOSA-N
XLogP3.50
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide (CID 156906074) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1C(C)C1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide?
The InChIKey is PEONQMAWKOAUMK-QCUAZRQOSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-17-13-21(9-10-23(17)19(3)24-14-18(2)33-34-29(24)38)28(37)32-16-27(36)35-25(11-12-26(35)30(4,5)39)20-7-6-8-22(31)15-20/h6-10,13,15,18-19,24-26,33,39H,11-12,14,16H2,1-5H3,(H,32,37)(H,34,38)/t18?,19?,24?,25-,26+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide has a molecular weight of 538.66 g/mol, XLogP of 3.50, 7 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-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[1-(6-methyl-3-oxodiazinan-4-yl)ethyl]benzamide is sourced from PubChem (CID 156906074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).