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

C35H38N2O3 — CID 11642303

IUPAC(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)ccc1C1CCC(N2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C35H38N2O3/c1-23-20-28(33(38)36-32(34(39)40)26-9-4-3-5-10-26)13-15-30(23)27-12-14-29(21-27)37-19-18-35(24(2)22-37)17-16-25-8-6-7-11-31(25)35/h3-11,13,15-17,20,24,27,29,32H,12,14,18-19,21-22H2,1-2H3,(H,36,38)(H,39,40)/t24-,27?,29?,32+,35?/m0/s1
InChIKeyRXZVSJDEGRHQII-RWICGXKFSA-N
MW534.70 g/mol
LogP6.49
Rot. Bonds6

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

(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid (PubChem CID 11642303) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid
PubChem CID11642303
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)ccc1C1CCC(N2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C35H38N2O3/c1-23-20-28(33(38)36-32(34(39)40)26-9-4-3-5-10-26)13-15-30(23)27-12-14-29(21-27)37-19-18-35(24(2)22-37)17-16-25-8-6-7-11-31(25)35/h3-11,13,15-17,20,24,27,29,32H,12,14,18-19,21-22H2,1-2H3,(H,36,38)(H,39,40)/t24-,27?,29?,32+,35?/m0/s1
InChIKeyRXZVSJDEGRHQII-RWICGXKFSA-N
XLogP6.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetate
CID 11620918
3-methyl-4-[3-(3'-methylspiro[indene-1,4'-piperidine]-1'-yl)cyclopentyl]-N-(1-phenylethyl)benzamide
CID 143159479
3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-N-(3-propan-2-ylphenyl)benzamide
CID 11620573
methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate
CID 59487168
N-(cyclohexylmethyl)-3-methyl-4-[3-(3'-methylspiro[indene-1,4'-piperidine]-1'-yl)cyclopentyl]benzamide;ethane
CID 143159408
ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde
CID 143159453
4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
CID 59487192
ethane;1'-[3-[2-(6-fluoro-1H-benzimidazol-2-yl)phenyl]cyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]
CID 143159407
(2S)-2-[(4-hydroxy-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 107675151
(2S)-2-[(4-chloro-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 103804548
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 59049893

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid (CID 11642303) is (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid is Cc1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)ccc1C1CCC(N2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C1.
What is the InChIKey of (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid?
The InChIKey is RXZVSJDEGRHQII-RWICGXKFSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-23-20-28(33(38)36-32(34(39)40)26-9-4-3-5-10-26)13-15-30(23)27-12-14-29(21-27)37-19-18-35(24(2)22-37)17-16-25-8-6-7-11-31(25)35/h3-11,13,15-17,20,24,27,29,32H,12,14,18-19,21-22H2,1-2H3,(H,36,38)(H,39,40)/t24-,27?,29?,32+,35?/m0/s1.
What are the key properties of (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid?
(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid has a molecular weight of 534.70 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 11642303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).