tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate

C40H64N2O9S — CID 90060227

IUPACtert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCNS(=O)(=O)CCCCCCCC)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C40H64N2O9S/c1-8-11-13-14-18-21-30-52(47,48)41-28-20-17-15-16-19-22-34(40(46,27-10-3)38(45)51-39(4,5)6)36(43)42-35(37(44)49-7)31-32-23-25-33(26-24-32)50-29-12-9-2/h19,22-26,34-35,41,46H,8,10-11,13-18,20-21,27-31H2,1-7H3,(H,42,43)/b22-19+/t34-,35+,40+/m1/s1
InChIKeyPITUTDPDUSBOIA-IWIXMASTSA-N
MW749.02 g/mol
LogP6.17
Rot. Bonds26

About tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate (PubChem CID 90060227) has the molecular formula C40H64N2O9S and a molecular weight of 749.02 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate
PubChem CID90060227
Molecular FormulaC40H64N2O9S
Molecular Weight749.02 g/mol
Exact Mass748.43
IUPAC Nametert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCNS(=O)(=O)CCCCCCCC)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C40H64N2O9S/c1-8-11-13-14-18-21-30-52(47,48)41-28-20-17-15-16-19-22-34(40(46,27-10-3)38(45)51-39(4,5)6)36(43)42-35(37(44)49-7)31-32-23-25-33(26-24-32)50-29-12-9-2/h19,22-26,34-35,41,46H,8,10-11,13-18,20-21,27-31H2,1-7H3,(H,42,43)/b22-19+/t34-,35+,40+/m1/s1
InChIKeyPITUTDPDUSBOIA-IWIXMASTSA-N
XLogP6.17
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.02
LogP ≤ 56.17
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 tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate 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

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate
CID 118260127
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate
CID 140702227
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate
CID 59850498
(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid
CID 123273685
tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
CID 123303760
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid
CID 118157434
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate
CID 131734870
tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
CID 90060220
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoic acid
CID 90060386
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid
CID 118157598
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-4-enoic acid
CID 118157716
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate?
The IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate (CID 90060227) is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCNS(=O)(=O)CCCCCCCC)[C@@](O)(CCC)C(=O)OC(C)(C)C)C(=O)OC)cc1.
What is the InChIKey of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate?
The InChIKey is PITUTDPDUSBOIA-IWIXMASTSA-N. The full InChI is InChI=1S/C40H64N2O9S/c1-8-11-13-14-18-21-30-52(47,48)41-28-20-17-15-16-19-22-34(40(46,27-10-3)38(45)51-39(4,5)6)36(43)42-35(37(44)49-7)31-32-23-25-33(26-24-32)50-29-12-9-2/h19,22-26,34-35,41,46H,8,10-11,13-18,20-21,27-31H2,1-7H3,(H,42,43)/b22-19+/t34-,35+,40+/m1/s1.
What are the key properties of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate?
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate has a molecular weight of 749.02 g/mol, XLogP of 6.17, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-10-(octylsulfonylamino)-2-propyldec-4-enoate is sourced from PubChem (CID 90060227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).