2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

C29H35NO5 — CID 77374318

IUPAC2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2(C(=O)O)Cc3ccccc3C2)CCCC1
InChIInChI=1S/C29H35NO5/c1-2-35-25(31)24(15-14-21-10-4-3-5-11-21)18-28(16-8-9-17-28)26(32)30-29(27(33)34)19-22-12-6-7-13-23(22)20-29/h3-7,10-13,24H,2,8-9,14-20H2,1H3,(H,30,32)(H,33,34)
InChIKeyNTPOFEKKLVUJRD-UHFFFAOYSA-N
MW477.60 g/mol
LogP4.49
Rot. Bonds10

About 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 77374318) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID77374318
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2(C(=O)O)Cc3ccccc3C2)CCCC1
InChIInChI=1S/C29H35NO5/c1-2-35-25(31)24(15-14-21-10-4-3-5-11-21)18-28(16-8-9-17-28)26(32)30-29(27(33)34)19-22-12-6-7-13-23(22)20-29/h3-7,10-13,24H,2,8-9,14-20H2,1H3,(H,30,32)(H,33,34)
InChIKeyNTPOFEKKLVUJRD-UHFFFAOYSA-N
XLogP4.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1-carbamoylcyclopentyl)methyl]-4-phenylbutanoate
CID 141033298
2-[(3S)-3-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 166603987
(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 67799266
2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67920956
2-[[1-[(2R)-2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 54000769
ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 11603744
2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 69351315
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
1-[(2-amino-4-phenylbutanoyl)amino]cyclobutane-1-carboxylic acid
CID 114929079
1-amino-N-(4-phenylbutan-2-yl)cyclopentane-1-carboxamide
CID 61251912
2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 11682031

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 77374318) is 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2(C(=O)O)Cc3ccccc3C2)CCCC1.
What is the InChIKey of 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is NTPOFEKKLVUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-2-35-25(31)24(15-14-21-10-4-3-5-11-21)18-28(16-8-9-17-28)26(32)30-29(27(33)34)19-22-12-6-7-13-23(22)20-29/h3-7,10-13,24H,2,8-9,14-20H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 477.60 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 77374318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).