2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

C29H41NO7 — CID 67924902

IUPAC2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCOCCOCC(CC1(C(=O)NC2CCC(C(=O)O[C@H]3CCc4ccccc43)CC2)CCCC1)C(=O)O
InChIInChI=1S/C29H41NO7/c1-35-16-17-36-19-22(26(31)32)18-29(14-4-5-15-29)28(34)30-23-11-8-21(9-12-23)27(33)37-25-13-10-20-6-2-3-7-24(20)25/h2-3,6-7,21-23,25H,4-5,8-19H2,1H3,(H,30,34)(H,31,32)/t21?,22?,23?,25-/m0/s1
InChIKeyCAAHNKGVLAGTDR-RIFKOICESA-N
MW515.65 g/mol
LogP4.21
Rot. Bonds12

About 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (PubChem CID 67924902) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
PubChem CID67924902
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCOCCOCC(CC1(C(=O)NC2CCC(C(=O)O[C@H]3CCc4ccccc43)CC2)CCCC1)C(=O)O
InChIInChI=1S/C29H41NO7/c1-35-16-17-36-19-22(26(31)32)18-29(14-4-5-15-29)28(34)30-23-11-8-21(9-12-23)27(33)37-25-13-10-20-6-2-3-7-24(20)25/h2-3,6-7,21-23,25H,4-5,8-19H2,1H3,(H,30,34)(H,31,32)/t21?,22?,23?,25-/m0/s1
InChIKeyCAAHNKGVLAGTDR-RIFKOICESA-N
XLogP4.21
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 54344034
4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid
CID 19775811
trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid
CID 67920791
2-(methoxymethyl)-3-[1-[(2-phenylcyclopropyl)carbamoyl]cyclopentyl]propanoic acid
CID 70094822
(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 15340697
(2R)-2-[[1-[[(2S)-3-ethoxy-3-oxo-2-phenylmethoxypropyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 18659104
2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
CID 67858011
3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 54401305
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
4-(2-methoxyethoxy)-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95293549
2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 69209172
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The IUPAC name of 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (CID 67924902) is 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.
What is the SMILES notation for 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The canonical SMILES for 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is COCCOCC(CC1(C(=O)NC2CCC(C(=O)O[C@H]3CCc4ccccc43)CC2)CCCC1)C(=O)O.
What is the InChIKey of 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The InChIKey is CAAHNKGVLAGTDR-RIFKOICESA-N. The full InChI is InChI=1S/C29H41NO7/c1-35-16-17-36-19-22(26(31)32)18-29(14-4-5-15-29)28(34)30-23-11-8-21(9-12-23)27(33)37-25-13-10-20-6-2-3-7-24(20)25/h2-3,6-7,21-23,25H,4-5,8-19H2,1H3,(H,30,34)(H,31,32)/t21?,22?,23?,25-/m0/s1.
What are the key properties of 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 515.65 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxycarbonyl]cyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 67924902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).