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

C23H27BrN2O5 — CID 129207170

IUPACN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccccc2Br)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C23H27BrN2O5/c1-23(2)30-13-12-29-19(14-26-22(28)17-10-6-7-11-18(17)24)20(31-23)15-25-21(27)16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3,(H,25,27)(H,26,28)/t19-,20+/m1/s1
InChIKeyFYCXJTQTJJJLIF-UXHICEINSA-N
MW491.38 g/mol
LogP3.15
Rot. Bonds6

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

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide (PubChem CID 129207170) has the molecular formula C23H27BrN2O5 and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide
PubChem CID129207170
Molecular FormulaC23H27BrN2O5
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccccc2Br)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C23H27BrN2O5/c1-23(2)30-13-12-29-19(14-26-22(28)17-10-6-7-11-18(17)24)20(31-23)15-25-21(27)16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3,(H,25,27)(H,26,28)/t19-,20+/m1/s1
InChIKeyFYCXJTQTJJJLIF-UXHICEINSA-N
XLogP3.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-bromobenzamide?
The IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide (CID 129207170) is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide.
What is the SMILES notation for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide?
The canonical SMILES for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide is CC1(C)OCCO[C@H](CNC(=O)c2ccccc2Br)[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-bromobenzamide?
The InChIKey is FYCXJTQTJJJLIF-UXHICEINSA-N. The full InChI is InChI=1S/C23H27BrN2O5/c1-23(2)30-13-12-29-19(14-26-22(28)17-10-6-7-11-18(17)24)20(31-23)15-25-21(27)16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3,(H,25,27)(H,26,28)/t19-,20+/m1/s1.
What are the key properties of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide?
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide has a molecular weight of 491.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-bromobenzamide is sourced from PubChem (CID 129207170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).