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

C31H39N5O3 — CID 156906059

IUPACN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cccc([C@@H]2CC[C@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(CC3CC(C)NNC3=O)c(C)c2)c1
InChIInChI=1S/C31H39N5O3/c1-19-7-6-8-23(13-19)26-11-12-27(31(4,5)18-32)36(26)28(37)17-33-29(38)24-10-9-22(20(2)14-24)16-25-15-21(3)34-35-30(25)39/h6-10,13-14,21,25-27,34H,11-12,15-17H2,1-5H3,(H,33,38)(H,35,39)/t21?,25?,26-,27+/m0/s1
InChIKeyKFOSSZWPAJCNLW-KORKTOBSSA-N
MW529.69 g/mol
LogP3.89
Rot. Bonds7

About N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-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-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906059) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-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-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906059
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC NameN-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cccc([C@@H]2CC[C@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(CC3CC(C)NNC3=O)c(C)c2)c1
InChIInChI=1S/C31H39N5O3/c1-19-7-6-8-23(13-19)26-11-12-27(31(4,5)18-32)36(26)28(37)17-33-29(38)24-10-9-22(20(2)14-24)16-25-15-21(3)34-35-30(25)39/h6-10,13-14,21,25-27,34H,11-12,15-17H2,1-5H3,(H,33,38)(H,35,39)/t21?,25?,26-,27+/m0/s1
InChIKeyKFOSSZWPAJCNLW-KORKTOBSSA-N
XLogP3.89
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)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-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-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-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906059) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-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-(3-methylphenyl)pyrrolidin-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-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cccc([C@@H]2CC[C@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(CC3CC(C)NNC3=O)c(C)c2)c1.
What is the InChIKey of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is KFOSSZWPAJCNLW-KORKTOBSSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-19-7-6-8-23(13-19)26-11-12-27(31(4,5)18-32)36(26)28(37)17-33-29(38)24-10-9-22(20(2)14-24)16-25-15-21(3)34-35-30(25)39/h6-10,13-14,21,25-27,34H,11-12,15-17H2,1-5H3,(H,33,38)(H,35,39)/t21?,25?,26-,27+/m0/s1.
What are the key properties of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-methylphenyl)pyrrolidin-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-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 529.69 g/mol, XLogP of 3.89, 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-(3-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).