acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane

C52H81N5O9 — CID 142093338

IUPACacetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
SMILESC#C.C1CCCCC1.C=C(CC)CCCC(=O)NCC(=O)NC(CC/C=C(\C=C/C(C)C)OC(=C)C)C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C44H67N5O9.C6H12.C2H2/c1-11-18-34(40(53)42(55)46-28-38(52)49-39(32-20-14-13-15-21-32)43(56)58-44(8,9)10)48-41(54)35(23-17-22-33(57-30(5)6)26-25-29(3)4)47-37(51)27-45-36(50)24-16-19-31(7)12-2;1-2-4-6-5-3-1;1-2/h13-15,20-22,25-26,29,34-35,39-40,53H,5,7,11-12,16-19,23-24,27-28H2,1-4,6,8-10H3,(H,45,50)(H,46,55)(H,47,51)(H,48,54)(H,49,52);1-6H2;1-2H/b26-25-,33-22+;;
InChIKeyNITVQDKQSDERNI-ORLQEYMWSA-N
MW920.25 g/mol
LogP7.70
Rot. Bonds26

About acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane

acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane (PubChem CID 142093338) has the molecular formula C52H81N5O9 and a molecular weight of 920.25 g/mol. Its IUPAC name is acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane.

Molecular Properties

Compound Nameacetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
PubChem CID142093338
Molecular FormulaC52H81N5O9
Molecular Weight920.25 g/mol
Exact Mass919.60
IUPAC Nameacetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
SMILESC#C.C1CCCCC1.C=C(CC)CCCC(=O)NCC(=O)NC(CC/C=C(\C=C/C(C)C)OC(=C)C)C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C44H67N5O9.C6H12.C2H2/c1-11-18-34(40(53)42(55)46-28-38(52)49-39(32-20-14-13-15-21-32)43(56)58-44(8,9)10)48-41(54)35(23-17-22-33(57-30(5)6)26-25-29(3)4)47-37(51)27-45-36(50)24-16-19-31(7)12-2;1-2-4-6-5-3-1;1-2/h13-15,20-22,25-26,29,34-35,39-40,53H,5,7,11-12,16-19,23-24,27-28H2,1-4,6,8-10H3,(H,45,50)(H,46,55)(H,47,51)(H,48,54)(H,49,52);1-6H2;1-2H/b26-25-,33-22+;;
InChIKeyNITVQDKQSDERNI-ORLQEYMWSA-N
XLogP7.70
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.25
LogP ≤ 57.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane 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 acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane?
The IUPAC name of acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane (CID 142093338) is acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane.
What is the SMILES notation for acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane?
The canonical SMILES for acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane is C#C.C1CCCCC1.C=C(CC)CCCC(=O)NCC(=O)NC(CC/C=C(\C=C/C(C)C)OC(=C)C)C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane?
The InChIKey is NITVQDKQSDERNI-ORLQEYMWSA-N. The full InChI is InChI=1S/C44H67N5O9.C6H12.C2H2/c1-11-18-34(40(53)42(55)46-28-38(52)49-39(32-20-14-13-15-21-32)43(56)58-44(8,9)10)48-41(54)35(23-17-22-33(57-30(5)6)26-25-29(3)4)47-37(51)27-45-36(50)24-16-19-31(7)12-2;1-2-4-6-5-3-1;1-2/h13-15,20-22,25-26,29,34-35,39-40,53H,5,7,11-12,16-19,23-24,27-28H2,1-4,6,8-10H3,(H,45,50)(H,46,55)(H,47,51)(H,48,54)(H,49,52);1-6H2;1-2H/b26-25-,33-22+;;.
What are the key properties of acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane?
acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane has a molecular weight of 920.25 g/mol, XLogP of 7.70, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane is sourced from PubChem (CID 142093338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).