N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide

C24H27N3O5 — CID 129206986

IUPACN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccccc2C#N)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C24H27N3O5/c1-24(2)31-13-12-30-20(15-27-23(29)19-11-7-6-10-18(19)14-25)21(32-24)16-26-22(28)17-8-4-3-5-9-17/h3-11,20-21H,12-13,15-16H2,1-2H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKeyYGKBMFKLMYAPKB-RTWAWAEBSA-N
MW437.50 g/mol
LogP2.25
Rot. Bonds6

About N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide (PubChem CID 129206986) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide.

Molecular Properties

Compound NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide
PubChem CID129206986
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccccc2C#N)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C24H27N3O5/c1-24(2)31-13-12-30-20(15-27-23(29)19-11-7-6-10-18(19)14-25)21(32-24)16-26-22(28)17-8-4-3-5-9-17/h3-11,20-21H,12-13,15-16H2,1-2H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKeyYGKBMFKLMYAPKB-RTWAWAEBSA-N
XLogP2.25
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide?
The IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide (CID 129206986) is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide.
What is the SMILES notation for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide?
The canonical SMILES for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide is CC1(C)OCCO[C@H](CNC(=O)c2ccccc2C#N)[C@H](CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide?
The InChIKey is YGKBMFKLMYAPKB-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-24(2)31-13-12-30-20(15-27-23(29)19-11-7-6-10-18(19)14-25)21(32-24)16-26-22(28)17-8-4-3-5-9-17/h3-11,20-21H,12-13,15-16H2,1-2H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1.
What are the key properties of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide?
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide has a molecular weight of 437.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide is sourced from PubChem (CID 129206986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).