butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate

C42H64N2O9 — CID 144573494

IUPACbutyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@H](CCO)C(=O)OCCCC)C(=O)NCC(=O)OC)cc1
InChIInChI=1S/C42H64N2O9/c1-5-8-11-14-17-20-34(46)21-18-15-12-13-16-19-22-36(37(27-28-45)42(50)53-30-10-7-3)40(48)44-38(41(49)43-32-39(47)51-4)31-33-23-25-35(26-24-33)52-29-9-6-2/h19,22-26,36-38,45H,5,7-8,10-18,20-21,27-32H2,1-4H3,(H,43,49)(H,44,48)/b22-19+/t36?,37-,38+/m1/s1
InChIKeyXTQDAQFHOFZRTA-BZAQIBEHSA-N
MW740.98 g/mol
LogP6.19
Rot. Bonds30

About butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate

butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate (PubChem CID 144573494) has the molecular formula C42H64N2O9 and a molecular weight of 740.98 g/mol. Its IUPAC name is butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate.

Molecular Properties

Compound Namebutyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
PubChem CID144573494
Molecular FormulaC42H64N2O9
Molecular Weight740.98 g/mol
Exact Mass740.46
IUPAC Namebutyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@H](CCO)C(=O)OCCCC)C(=O)NCC(=O)OC)cc1
InChIInChI=1S/C42H64N2O9/c1-5-8-11-14-17-20-34(46)21-18-15-12-13-16-19-22-36(37(27-28-45)42(50)53-30-10-7-3)40(48)44-38(41(49)43-32-39(47)51-4)31-33-23-25-35(26-24-33)52-29-9-6-2/h19,22-26,36-38,45H,5,7-8,10-18,20-21,27-32H2,1-4H3,(H,43,49)(H,44,48)/b22-19+/t36?,37-,38+/m1/s1
InChIKeyXTQDAQFHOFZRTA-BZAQIBEHSA-N
XLogP6.19
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate with MolForge

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Related Compounds

(2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 71017939
disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate
CID 140681691
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 154301770
(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)-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
(E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid
CID 144573491
(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 123954516
(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
tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate
CID 118260096
(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-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2,12-dihydroxynonadec-4-enoic acid;(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 160949695
(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

Frequently Asked Questions

What is the IUPAC name of butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?
The IUPAC name of butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate (CID 144573494) is butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate.
What is the SMILES notation for butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?
The canonical SMILES for butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@H](CCO)C(=O)OCCCC)C(=O)NCC(=O)OC)cc1.
What is the InChIKey of butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?
The InChIKey is XTQDAQFHOFZRTA-BZAQIBEHSA-N. The full InChI is InChI=1S/C42H64N2O9/c1-5-8-11-14-17-20-34(46)21-18-15-12-13-16-19-22-36(37(27-28-45)42(50)53-30-10-7-3)40(48)44-38(41(49)43-32-39(47)51-4)31-33-23-25-35(26-24-33)52-29-9-6-2/h19,22-26,36-38,45H,5,7-8,10-18,20-21,27-32H2,1-4H3,(H,43,49)(H,44,48)/b22-19+/t36?,37-,38+/m1/s1.
What are the key properties of butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?
butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate has a molecular weight of 740.98 g/mol, XLogP of 6.19, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E,2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]-2-(2-hydroxyethyl)-12-oxononadec-4-enoate is sourced from PubChem (CID 144573494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).