methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate

C53H72N4O12 — CID 118494527

IUPACmethyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESC=CCC/C=C1/C[C@@H](/C=N/c2ccc(OC)c(OCc3cc(COC4=C(OC)C[C@H](C(=O)N5CCC(=C)/C5=C\C)[C@H](NC)C4)cc(OCCOCCOCCOCCC(=O)OC)c3)c2)N(C(C)=O)C1
InChIInChI=1S/C53H72N4O12/c1-9-11-12-13-39-27-43(57(34-39)38(4)58)33-55-42-14-15-48(61-6)50(30-42)68-35-40-26-41(29-44(28-40)67-25-24-66-23-22-65-21-20-64-19-17-52(59)63-8)36-69-51-32-46(54-5)45(31-49(51)62-7)53(60)56-18-16-37(3)47(56)10-2/h9-10,13-15,26,28-30,33,43,45-46,54H,1,3,11-12,16-25,27,31-32,34-36H2,2,4-8H3/b39-13-,47-10+,55-33+/t43-,45-,46+/m0/s1
InChIKeyOCVQIOMSSPEZIX-VCXAAAHKSA-N
MW957.17 g/mol
LogP7.55
Rot. Bonds28

About methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 118494527) has the molecular formula C53H72N4O12 and a molecular weight of 957.17 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID118494527
Molecular FormulaC53H72N4O12
Molecular Weight957.17 g/mol
Exact Mass956.51
IUPAC Namemethyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESC=CCC/C=C1/C[C@@H](/C=N/c2ccc(OC)c(OCc3cc(COC4=C(OC)C[C@H](C(=O)N5CCC(=C)/C5=C\C)[C@H](NC)C4)cc(OCCOCCOCCOCCC(=O)OC)c3)c2)N(C(C)=O)C1
InChIInChI=1S/C53H72N4O12/c1-9-11-12-13-39-27-43(57(34-39)38(4)58)33-55-42-14-15-48(61-6)50(30-42)68-35-40-26-41(29-44(28-40)67-25-24-66-23-22-65-21-20-64-19-17-52(59)63-8)36-69-51-32-46(54-5)45(31-49(51)62-7)53(60)56-18-16-37(3)47(56)10-2/h9-10,13-15,26,28-30,33,43,45-46,54H,1,3,11-12,16-25,27,31-32,34-36H2,2,4-8H3/b39-13-,47-10+,55-33+/t43-,45-,46+/m0/s1
InChIKeyOCVQIOMSSPEZIX-VCXAAAHKSA-N
XLogP7.55
TPSA165.15 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.17
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 118494527) is methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate is C=CCC/C=C1/C[C@@H](/C=N/c2ccc(OC)c(OCc3cc(COC4=C(OC)C[C@H](C(=O)N5CCC(=C)/C5=C\C)[C@H](NC)C4)cc(OCCOCCOCCOCCC(=O)OC)c3)c2)N(C(C)=O)C1.
What is the InChIKey of methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is OCVQIOMSSPEZIX-VCXAAAHKSA-N. The full InChI is InChI=1S/C53H72N4O12/c1-9-11-12-13-39-27-43(57(34-39)38(4)58)33-55-42-14-15-48(61-6)50(30-42)68-35-40-26-41(29-44(28-40)67-25-24-66-23-22-65-21-20-64-19-17-52(59)63-8)36-69-51-32-46(54-5)45(31-49(51)62-7)53(60)56-18-16-37(3)47(56)10-2/h9-10,13-15,26,28-30,33,43,45-46,54H,1,3,11-12,16-25,27,31-32,34-36H2,2,4-8H3/b39-13-,47-10+,55-33+/t43-,45-,46+/m0/s1.
What are the key properties of methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?
methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 957.17 g/mol, XLogP of 7.55, 28 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[2-[3-[[5-[[(2S,4Z)-1-acetyl-4-pent-4-enylidenepyrrolidin-2-yl]methylideneamino]-2-methoxyphenoxy]methyl]-5-[[(4S,5R)-4-[(2E)-2-ethylidene-3-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(methylamino)cyclohexen-1-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 118494527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).