methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate

C25H26N2O3S — CID 41037163

IUPACmethyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN[C@H](c2ccc3c(c2)CCC3)c2cccs2)c1
InChIInChI=1S/C25H26N2O3S/c1-16-8-9-20(25(29)30-2)14-21(16)27-23(28)15-26-24(22-7-4-12-31-22)19-11-10-17-5-3-6-18(17)13-19/h4,7-14,24,26H,3,5-6,15H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyFUNYTJKXJQXORJ-XMMPIXPASA-N
MW434.56 g/mol
LogP4.65
Rot. Bonds7

About methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate (PubChem CID 41037163) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate
PubChem CID41037163
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Namemethyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN[C@H](c2ccc3c(c2)CCC3)c2cccs2)c1
InChIInChI=1S/C25H26N2O3S/c1-16-8-9-20(25(29)30-2)14-21(16)27-23(28)15-26-24(22-7-4-12-31-22)19-11-10-17-5-3-6-18(17)13-19/h4,7-14,24,26H,3,5-6,15H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyFUNYTJKXJQXORJ-XMMPIXPASA-N
XLogP4.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

2-[[2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 17392078
methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate
CID 55995427
N-[2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]ethanamine
CID 43416858
methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
CID 9495176
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 31981402
methyl 3-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9375605
methyl 4-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-methylbenzoate
CID 35250339
methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
CID 9050488
N-(2,4-dimethoxyphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052002
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 26540797
methyl 3-[[2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 8919600

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate (CID 41037163) is methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN[C@H](c2ccc3c(c2)CCC3)c2cccs2)c1.
What is the InChIKey of methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate?
The InChIKey is FUNYTJKXJQXORJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16-8-9-20(25(29)30-2)14-21(16)27-23(28)15-26-24(22-7-4-12-31-22)19-11-10-17-5-3-6-18(17)13-19/h4,7-14,24,26H,3,5-6,15H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate has a molecular weight of 434.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 41037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).