N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide

C30H40N2O5 — CID 25194086

IUPACN-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)N(C(=O)c1ccccc1)[C@@H](C)c1ccccc1)C12OCC(C)(CO1)CO2
InChIInChI=1S/C30H40N2O5/c1-7-21(2)25(30-35-18-29(6,19-36-30)20-37-30)31-27(34)28(4,5)32(22(3)23-14-10-8-11-15-23)26(33)24-16-12-9-13-17-24/h8-17,21-22,25H,7,18-20H2,1-6H3,(H,31,34)/t21-,22-,25-,29?,30?/m0/s1
InChIKeyLZHWCOMLVOBPKO-WQTJTDHYSA-N
MW508.66 g/mol
LogP4.94
Rot. Bonds9

About N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide

N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 25194086) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID25194086
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC NameN-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)N(C(=O)c1ccccc1)[C@@H](C)c1ccccc1)C12OCC(C)(CO1)CO2
InChIInChI=1S/C30H40N2O5/c1-7-21(2)25(30-35-18-29(6,19-36-30)20-37-30)31-27(34)28(4,5)32(22(3)23-14-10-8-11-15-23)26(33)24-16-12-9-13-17-24/h8-17,21-22,25H,7,18-20H2,1-6H3,(H,31,34)/t21-,22-,25-,29?,30?/m0/s1
InChIKeyLZHWCOMLVOBPKO-WQTJTDHYSA-N
XLogP4.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide with MolForge

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Related Compounds

2-[[2-[benzoyl-[(1S)-1-phenylethyl]amino]-2-methylpropanoyl]amino]-2-phenylacetic acid
CID 102038984
N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 45378330
N-[(2S,3S)-1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55936274
N-hydroxy-N-(1-phenylethyl)benzamide
CID 23260477
2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
CID 116987055
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119528058
benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
CID 67298262
N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide
CID 88735862
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526
1-(2-hydroxypentyl)-3-(1-phenylethyl)urea
CID 111337741
N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55727905

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide (CID 25194086) is N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C(=O)c1ccccc1)[C@@H](C)c1ccccc1)C12OCC(C)(CO1)CO2.
What is the InChIKey of N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is LZHWCOMLVOBPKO-WQTJTDHYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-7-21(2)25(30-35-18-29(6,19-36-30)20-37-30)31-27(34)28(4,5)32(22(3)23-14-10-8-11-15-23)26(33)24-16-12-9-13-17-24/h8-17,21-22,25H,7,18-20H2,1-6H3,(H,31,34)/t21-,22-,25-,29?,30?/m0/s1.
What are the key properties of N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide?
N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 508.66 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[[(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]amino]-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 25194086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).