3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid

C27H44N2O7 — CID 163976476

IUPAC3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCC1C(=O)N(CC2CCC(C(=O)NCCOCCOCCC(=O)O)CC2)C(=O)C1C1CCCCCC1
InChIInChI=1S/C27H44N2O7/c1-19-24(21-6-4-2-3-5-7-21)27(34)29(26(19)33)18-20-8-10-22(11-9-20)25(32)28-13-15-36-17-16-35-14-12-23(30)31/h19-22,24H,2-18H2,1H3,(H,28,32)(H,30,31)
InChIKeySUOWITCQJRXTIJ-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.01
Rot. Bonds13

About 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 163976476) has the molecular formula C27H44N2O7 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
PubChem CID163976476
Molecular FormulaC27H44N2O7
Molecular Weight508.66 g/mol
Exact Mass508.31
IUPAC Name3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCC1C(=O)N(CC2CCC(C(=O)NCCOCCOCCC(=O)O)CC2)C(=O)C1C1CCCCCC1
InChIInChI=1S/C27H44N2O7/c1-19-24(21-6-4-2-3-5-7-21)27(34)29(26(19)33)18-20-8-10-22(11-9-20)25(32)28-13-15-36-17-16-35-14-12-23(30)31/h19-22,24H,2-18H2,1H3,(H,28,32)(H,30,31)
InChIKeySUOWITCQJRXTIJ-UHFFFAOYSA-N
XLogP3.01
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

ethane;N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylcyclohexane-1-carboxamide
CID 177357452
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol
CID 158233863
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 145077060
N-[2-[2-[3-(2-methylidenehydrazinyl)-3-oxopropoxy]ethoxy]ethyl]cyclotridecanecarboxamide
CID 135141214
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide
CID 145077061
4-(aminomethyl)-N-[2-(2-methoxyethoxy)ethyl]cyclohexane-1-carboxamide
CID 62806612
N-[3-(2-bromoethoxy)propyl]cycloheptanecarboxamide
CID 106307600
N-[2-[2-[2-[3-[2-[2-(cycloheptylamino)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]cyclopentanecarboxamide
CID 166816782
N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 145076971
N-[2-[2-(dimethylamino)ethoxy]ethyl]cyclohexanecarboxamide
CID 176960465
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-prop-2-ynoxyethoxy)ethyl]cyclohexane-1-carboxamide
CID 163557067
N-[2-[2-[2-(cyclopentylamino)ethoxy]ethoxy]ethyl]cyclopentanecarboxamide
CID 166816681

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid (CID 163976476) is 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid is CC1C(=O)N(CC2CCC(C(=O)NCCOCCOCCC(=O)O)CC2)C(=O)C1C1CCCCCC1.
What is the InChIKey of 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The InChIKey is SUOWITCQJRXTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O7/c1-19-24(21-6-4-2-3-5-7-21)27(34)29(26(19)33)18-20-8-10-22(11-9-20)25(32)28-13-15-36-17-16-35-14-12-23(30)31/h19-22,24H,2-18H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 508.66 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[4-[(3-cycloheptyl-4-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 163976476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).