(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid

C45H69NO14 — CID 123303884

IUPAC(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCCOCCOC)C(=O)O)C(=O)OCCOCCOC)cc1
InChIInChI=1S/C45H69NO14/c1-5-7-9-12-15-18-37(47)19-16-13-10-11-14-17-20-39(45(53,44(51)52)35-41(48)59-32-30-56-28-26-54-3)42(49)46-40(43(50)60-33-31-57-29-27-55-4)34-36-21-23-38(24-22-36)58-25-8-6-2/h17,20-24,39-40,53H,5,7,9-16,18-19,25-35H2,1-4H3,(H,46,49)(H,51,52)/t39-,40+,45+/m1/s1
InChIKeyZDMDMCVFMFWWNZ-UTWUQGRESA-N
MW848.04 g/mol
LogP5.18
Rot. Bonds37

About (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid (PubChem CID 123303884) has the molecular formula C45H69NO14 and a molecular weight of 848.04 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid
PubChem CID123303884
Molecular FormulaC45H69NO14
Molecular Weight848.04 g/mol
Exact Mass847.47
IUPAC Name(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCCOCCOC)C(=O)O)C(=O)OCCOCCOC)cc1
InChIInChI=1S/C45H69NO14/c1-5-7-9-12-15-18-37(47)19-16-13-10-11-14-17-20-39(45(53,44(51)52)35-41(48)59-32-30-56-28-26-54-3)42(49)46-40(43(50)60-33-31-57-29-27-55-4)34-36-21-23-38(24-22-36)58-25-8-6-2/h17,20-24,39-40,53H,5,7,9-16,18-19,25-35H2,1-4H3,(H,46,49)(H,51,52)/t39-,40+,45+/m1/s1
InChIKeyZDMDMCVFMFWWNZ-UTWUQGRESA-N
XLogP5.18
TPSA202.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.04
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 123221653
(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157845
(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 123954516
(E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157145
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid
CID 123503059
(2S)-2-[(2S)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320991
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 123425904
(E,2S,3S)-2-[2-(butylamino)-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157591
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(4-methoxy-4-oxobutyl)-12-oxononadec-4-enoic acid
CID 118260156
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118260087
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 123923551
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid
CID 123326599

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid (CID 123303884) is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCCOCCOC)C(=O)O)C(=O)OCCOCCOC)cc1.
What is the InChIKey of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?
The InChIKey is ZDMDMCVFMFWWNZ-UTWUQGRESA-N. The full InChI is InChI=1S/C45H69NO14/c1-5-7-9-12-15-18-37(47)19-16-13-10-11-14-17-20-39(45(53,44(51)52)35-41(48)59-32-30-56-28-26-54-3)42(49)46-40(43(50)60-33-31-57-29-27-55-4)34-36-21-23-38(24-22-36)58-25-8-6-2/h17,20-24,39-40,53H,5,7,9-16,18-19,25-35H2,1-4H3,(H,46,49)(H,51,52)/t39-,40+,45+/m1/s1.
What are the key properties of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid has a molecular weight of 848.04 g/mol, XLogP of 5.18, 37 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123303884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).