methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate

C36H40N2O3 — CID 11620918

IUPACmethyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C2CCC(N3CCC4(C=Cc5ccccc54)[C@@H](C)C3)C2)c(C)c1)c1ccccc1
InChIInChI=1S/C36H40N2O3/c1-24-21-29(34(39)37-33(35(40)41-3)27-10-5-4-6-11-27)14-16-31(24)28-13-15-30(22-28)38-20-19-36(25(2)23-38)18-17-26-9-7-8-12-32(26)36/h4-12,14,16-18,21,25,28,30,33H,13,15,19-20,22-23H2,1-3H3,(H,37,39)/t25-,28?,30?,33-,36?/m0/s1
InChIKeySLAFBNAIZIPVIV-XSXYQIOASA-N
MW548.73 g/mol
LogP6.58
Rot. Bonds6

About methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate

methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate (PubChem CID 11620918) has the molecular formula C36H40N2O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate
PubChem CID11620918
Molecular FormulaC36H40N2O3
Molecular Weight548.73 g/mol
Exact Mass548.30
IUPAC Namemethyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C2CCC(N3CCC4(C=Cc5ccccc54)[C@@H](C)C3)C2)c(C)c1)c1ccccc1
InChIInChI=1S/C36H40N2O3/c1-24-21-29(34(39)37-33(35(40)41-3)27-10-5-4-6-11-27)14-16-31(24)28-13-15-30(22-28)38-20-19-36(25(2)23-38)18-17-26-9-7-8-12-32(26)36/h4-12,14,16-18,21,25,28,30,33H,13,15,19-20,22-23H2,1-3H3,(H,37,39)/t25-,28?,30?,33-,36?/m0/s1
InChIKeySLAFBNAIZIPVIV-XSXYQIOASA-N
XLogP6.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid
CID 11642303
3-methyl-4-[3-(3'-methylspiro[indene-1,4'-piperidine]-1'-yl)cyclopentyl]-N-(1-phenylethyl)benzamide
CID 143159479
methyl 2-[(2-methylpyridine-4-carbonyl)amino]-2-phenylacetate
CID 106753818
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
methyl 2-[(3-iodobenzoyl)amino]-2-phenylacetate
CID 62109863
methyl (2S)-2-[[3-[(2R,3R)-2,3-diphenylcyclopropanecarbonyl]benzoyl]amino]-2-phenylacetate
CID 101168963
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
methyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-phenylacetate
CID 60609882
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
N-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 55520388
(2S)-2-[(4-hydroxy-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 107675151

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate (CID 11620918) is methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1ccc(C2CCC(N3CCC4(C=Cc5ccccc54)[C@@H](C)C3)C2)c(C)c1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate?
The InChIKey is SLAFBNAIZIPVIV-XSXYQIOASA-N. The full InChI is InChI=1S/C36H40N2O3/c1-24-21-29(34(39)37-33(35(40)41-3)27-10-5-4-6-11-27)14-16-31(24)28-13-15-30(22-28)38-20-19-36(25(2)23-38)18-17-26-9-7-8-12-32(26)36/h4-12,14,16-18,21,25,28,30,33H,13,15,19-20,22-23H2,1-3H3,(H,37,39)/t25-,28?,30?,33-,36?/m0/s1.
What are the key properties of methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate?
methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate has a molecular weight of 548.73 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate is sourced from PubChem (CID 11620918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).