trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid

C24H41NO8 — CID 67920791

IUPACtrans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid
SMILESCOCCC[C@H]1CC(NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC[C@H]1C(=O)O
InChIInChI=1S/C24H41NO8/c1-31-11-5-6-17-14-19(7-8-20(17)22(28)29)25-23(30)24(9-3-4-10-24)15-18(21(26)27)16-33-13-12-32-2/h17-20H,3-16H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17-,18-,19?,20+/m0/s1
InChIKeyGXZRHYRGWZRYMO-QFJIIPRISA-N
MW471.59 g/mol
LogP2.71
Rot. Bonds15

About trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid

trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid (PubChem CID 67920791) has the molecular formula C24H41NO8 and a molecular weight of 471.59 g/mol. Its IUPAC name is trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid
PubChem CID67920791
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Nametrans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid
SMILESCOCCC[C@H]1CC(NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC[C@H]1C(=O)O
InChIInChI=1S/C24H41NO8/c1-31-11-5-6-17-14-19(7-8-20(17)22(28)29)25-23(30)24(9-3-4-10-24)15-18(21(26)27)16-33-13-12-32-2/h17-20H,3-16H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17-,18-,19?,20+/m0/s1
InChIKeyGXZRHYRGWZRYMO-QFJIIPRISA-N
XLogP2.71
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid (CID 67920791) is trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid is COCCC[C@H]1CC(NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid?
The InChIKey is GXZRHYRGWZRYMO-QFJIIPRISA-N. The full InChI is InChI=1S/C24H41NO8/c1-31-11-5-6-17-14-19(7-8-20(17)22(28)29)25-23(30)24(9-3-4-10-24)15-18(21(26)27)16-33-13-12-32-2/h17-20H,3-16H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t17-,18-,19?,20+/m0/s1.
What are the key properties of trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid?
trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid has a molecular weight of 471.59 g/mol, XLogP of 2.71, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-2-(3-methoxypropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67920791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).