N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

C30H36FN5O4 — CID 156906034

IUPACN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C30H36FN5O4/c1-17-13-21(9-11-24(17)40-25-14-18(2)34-35-28(25)38)27(37)33-19(3)29(39)36-23(20-7-6-8-22(31)15-20)10-12-26(36)30(4,5)16-32/h6-9,11,13,15,18-19,23,25-26,34H,10,12,14H2,1-5H3,(H,33,37)(H,35,38)/t18?,19-,23+,25?,26-/m1/s1
InChIKeySUXLLDKFRUZOMU-SNWCCDIUSA-N
MW549.65 g/mol
LogP3.69
Rot. Bonds7

About N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906034) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
PubChem CID156906034
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O
InChIInChI=1S/C30H36FN5O4/c1-17-13-21(9-11-24(17)40-25-14-18(2)34-35-28(25)38)27(37)33-19(3)29(39)36-23(20-7-6-8-22(31)15-20)10-12-26(36)30(4,5)16-32/h6-9,11,13,15,18-19,23,25-26,34H,10,12,14H2,1-5H3,(H,33,37)(H,35,38)/t18?,19-,23+,25?,26-/m1/s1
InChIKeySUXLLDKFRUZOMU-SNWCCDIUSA-N
XLogP3.69
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906034) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is Cc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)ccc1OC1CC(C)NNC1=O.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
The InChIKey is SUXLLDKFRUZOMU-SNWCCDIUSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-17-13-21(9-11-24(17)40-25-14-18(2)34-35-28(25)38)27(37)33-19(3)29(39)36-23(20-7-6-8-22(31)15-20)10-12-26(36)30(4,5)16-32/h6-9,11,13,15,18-19,23,25-26,34H,10,12,14H2,1-5H3,(H,33,37)(H,35,38)/t18?,19-,23+,25?,26-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?
N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 549.65 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).