2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide

C25H31ClN2O5 — CID 129206702

IUPAC2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccccc2Cl)[C@H](CNC(=O)CCc2ccccc2)O1
InChIInChI=1S/C25H31ClN2O5/c1-25(2)32-15-14-31-21(16-28-24(30)19-10-6-7-11-20(19)26)22(33-25)17-27-23(29)13-12-18-8-4-3-5-9-18/h3-11,21-22H,12-17H2,1-2H3,(H,27,29)(H,28,30)/t21-,22+/m1/s1
InChIKeyVRHDZMYPEOTYJO-YADHBBJMSA-N
MW474.99 g/mol
LogP3.36
Rot. Bonds8

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

2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide (PubChem CID 129206702) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide
PubChem CID129206702
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccccc2Cl)[C@H](CNC(=O)CCc2ccccc2)O1
InChIInChI=1S/C25H31ClN2O5/c1-25(2)32-15-14-31-21(16-28-24(30)19-10-6-7-11-20(19)26)22(33-25)17-27-23(29)13-12-18-8-4-3-5-9-18/h3-11,21-22H,12-17H2,1-2H3,(H,27,29)(H,28,30)/t21-,22+/m1/s1
InChIKeyVRHDZMYPEOTYJO-YADHBBJMSA-N
XLogP3.36
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide
CID 129207056
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide
CID 129207170
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide
CID 129206986
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide
CID 129206748
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide
CID 129206668
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-phenylpropanamide
CID 7423508
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide
CID 118652009
N-[(3-hydroxycyclopentyl)methyl]-3-phenylpropanamide
CID 103279802
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methylphenyl)propanamide
CID 103800552
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-iodobenzamide
CID 103762608

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide (CID 129206702) is 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide is CC1(C)OCCO[C@H](CNC(=O)c2ccccc2Cl)[C@H](CNC(=O)CCc2ccccc2)O1.
What is the InChIKey of 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide?
The InChIKey is VRHDZMYPEOTYJO-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-25(2)32-15-14-31-21(16-28-24(30)19-10-6-7-11-20(19)26)22(33-25)17-27-23(29)13-12-18-8-4-3-5-9-18/h3-11,21-22H,12-17H2,1-2H3,(H,27,29)(H,28,30)/t21-,22+/m1/s1.
What are the key properties of 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide?
2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide has a molecular weight of 474.99 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide is sourced from PubChem (CID 129206702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).