2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

C36H54N4O18S — CID 166765873

IUPAC2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(=O)OC[C@H](CSC[C@H](NC(=O)OC1/C=C\CCC(C)(C(=O)ON2C(=O)CCC2=O)CC1)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCC(=O)O)OC(C)=O
InChIInChI=1S/C36H54N4O18S/c1-23(42)55-19-26(56-24(2)43)21-59-22-28(33(49)38-27(18-41)32(48)37-12-13-52-14-15-53-16-17-54-20-31(46)47)39-35(51)57-25-6-4-5-10-36(3,11-9-25)34(50)58-40-29(44)7-8-30(40)45/h4,6,25-28,41H,5,7-22H2,1-3H3,(H,37,48)(H,38,49)(H,39,51)(H,46,47)/b6-4-/t25?,26-,27+,28+,36?/m1/s1
InChIKeyIVEIQPZYSIWLQN-OVTIKOCBSA-N
MW862.90 g/mol
LogP-0.85
Rot. Bonds26

About 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 166765873) has the molecular formula C36H54N4O18S and a molecular weight of 862.90 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID166765873
Molecular FormulaC36H54N4O18S
Molecular Weight862.90 g/mol
Exact Mass862.32
IUPAC Name2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(=O)OC[C@H](CSC[C@H](NC(=O)OC1/C=C\CCC(C)(C(=O)ON2C(=O)CCC2=O)CC1)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCC(=O)O)OC(C)=O
InChIInChI=1S/C36H54N4O18S/c1-23(42)55-19-26(56-24(2)43)21-59-22-28(33(49)38-27(18-41)32(48)37-12-13-52-14-15-53-16-17-54-20-31(46)47)39-35(51)57-25-6-4-5-10-36(3,11-9-25)34(50)58-40-29(44)7-8-30(40)45/h4,6,25-28,41H,5,7-22H2,1-3H3,(H,37,48)(H,38,49)(H,39,51)(H,46,47)/b6-4-/t25?,26-,27+,28+,36?/m1/s1
InChIKeyIVEIQPZYSIWLQN-OVTIKOCBSA-N
XLogP-0.85
TPSA298.03 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.90
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic 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 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (CID 166765873) is 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is CC(=O)OC[C@H](CSC[C@H](NC(=O)OC1/C=C\CCC(C)(C(=O)ON2C(=O)CCC2=O)CC1)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCC(=O)O)OC(C)=O.
What is the InChIKey of 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is IVEIQPZYSIWLQN-OVTIKOCBSA-N. The full InChI is InChI=1S/C36H54N4O18S/c1-23(42)55-19-26(56-24(2)43)21-59-22-28(33(49)38-27(18-41)32(48)37-12-13-52-14-15-53-16-17-54-20-31(46)47)39-35(51)57-25-6-4-5-10-36(3,11-9-25)34(50)58-40-29(44)7-8-30(40)45/h4,6,25-28,41H,5,7-22H2,1-3H3,(H,37,48)(H,38,49)(H,39,51)(H,46,47)/b6-4-/t25?,26-,27+,28+,36?/m1/s1.
What are the key properties of 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 862.90 g/mol, XLogP of -0.85, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[[(2E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-methylcyclooct-2-en-1-yl]oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 166765873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).