(4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid

C31H50N2O12 — CID 58427283

IUPAC(4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid
SMILESCCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C31H50N2O12/c1-2-44-17-18-45-16-4-5-25(34)24(13-15-30(40)41)33-28(37)14-12-23(31(42)43)19-26(35)22-10-8-21(9-11-22)20-32-27(36)6-3-7-29(38)39/h21-24H,2-20H2,1H3,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43)/t21?,22?,23-,24+/m1/s1
InChIKeyNYFXSUOJDDIPHT-ZQHBMWIYSA-N
MW642.74 g/mol
LogP2.36
Rot. Bonds26

About (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid

(4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid (PubChem CID 58427283) has the molecular formula C31H50N2O12 and a molecular weight of 642.74 g/mol. Its IUPAC name is (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid
PubChem CID58427283
Molecular FormulaC31H50N2O12
Molecular Weight642.74 g/mol
Exact Mass642.34
IUPAC Name(4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid
SMILESCCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C31H50N2O12/c1-2-44-17-18-45-16-4-5-25(34)24(13-15-30(40)41)33-28(37)14-12-23(31(42)43)19-26(35)22-10-8-21(9-11-22)20-32-27(36)6-3-7-29(38)39/h21-24H,2-20H2,1H3,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43)/t21?,22?,23-,24+/m1/s1
InChIKeyNYFXSUOJDDIPHT-ZQHBMWIYSA-N
XLogP2.36
TPSA222.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.74
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid?
The IUPAC name of (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid (CID 58427283) is (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid.
What is the SMILES notation for (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid?
The canonical SMILES for (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid is CCOCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid?
The InChIKey is NYFXSUOJDDIPHT-ZQHBMWIYSA-N. The full InChI is InChI=1S/C31H50N2O12/c1-2-44-17-18-45-16-4-5-25(34)24(13-15-30(40)41)33-28(37)14-12-23(31(42)43)19-26(35)22-10-8-21(9-11-22)20-32-27(36)6-3-7-29(38)39/h21-24H,2-20H2,1H3,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H,42,43)/t21?,22?,23-,24+/m1/s1.
What are the key properties of (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid?
(4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid has a molecular weight of 642.74 g/mol, XLogP of 2.36, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4R)-4-carboxy-6-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]-8-(2-ethoxyethoxy)-5-oxooctanoic acid is sourced from PubChem (CID 58427283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).