N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C30H37N5O3 — CID 156906056

IUPACN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3ccccc3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H37N5O3/c1-19-14-23(11-10-22(19)16-24-15-20(2)33-34-29(24)38)28(37)32-17-27(36)35-25(21-8-6-5-7-9-21)12-13-26(35)30(3,4)18-31/h5-11,14,20,24-26,33H,12-13,15-17H2,1-4H3,(H,32,37)(H,34,38)/t20?,24?,25-,26+/m0/s1
InChIKeyKOZNVBWZBBUBHO-WEYKPRITSA-N
MW515.66 g/mol
LogP3.58
Rot. Bonds7

About N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906056) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906056
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3ccccc3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H37N5O3/c1-19-14-23(11-10-22(19)16-24-15-20(2)33-34-29(24)38)28(37)32-17-27(36)35-25(21-8-6-5-7-9-21)12-13-26(35)30(3,4)18-31/h5-11,14,20,24-26,33H,12-13,15-17H2,1-4H3,(H,32,37)(H,34,38)/t20?,24?,25-,26+/m0/s1
InChIKeyKOZNVBWZBBUBHO-WEYKPRITSA-N
XLogP3.58
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide 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-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906056) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3ccccc3)CC[C@@H]2C(C)(C)C#N)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is KOZNVBWZBBUBHO-WEYKPRITSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-19-14-23(11-10-22(19)16-24-15-20(2)33-34-29(24)38)28(37)32-17-27(36)35-25(21-8-6-5-7-9-21)12-13-26(35)30(3,4)18-31/h5-11,14,20,24-26,33H,12-13,15-17H2,1-4H3,(H,32,37)(H,34,38)/t20?,24?,25-,26+/m0/s1.
What are the key properties of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 515.66 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).