methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate

C59H105N11O17S — CID 59029930

IUPACmethyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCN2CCN(CC(O)COCC(COCC(O)CN3CCN(CCS)CC3)(COCC(O)CN3CCN(CCN4CC(C(=O)OC)CC4=O)CC3)COCC(O)CN3CCN(CCN4CC(C(=O)OC)CC4=O)CC3)CC2)C1
InChIInChI=1S/C59H105N11O17S/c1-81-56(78)46-28-53(75)68(31-46)23-20-60-4-12-64(13-5-60)34-49(71)38-84-42-59(45-87-41-52(74)37-67-18-10-63(11-19-67)26-27-88,43-85-39-50(72)35-65-14-6-61(7-15-65)21-24-69-32-47(29-54(69)76)57(79)82-2)44-86-40-51(73)36-66-16-8-62(9-17-66)22-25-70-33-48(30-55(70)77)58(80)83-3/h46-52,71-74,88H,4-45H2,1-3H3
InChIKeyIZXZPNYPRAHAKN-UHFFFAOYSA-N
MW1272.62 g/mol
LogP-5.05
Rot. Bonds38

About methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 59029930) has the molecular formula C59H105N11O17S and a molecular weight of 1272.62 g/mol. Its IUPAC name is methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID59029930
Molecular FormulaC59H105N11O17S
Molecular Weight1272.62 g/mol
Exact Mass1271.74
IUPAC Namemethyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCN2CCN(CC(O)COCC(COCC(O)CN3CCN(CCS)CC3)(COCC(O)CN3CCN(CCN4CC(C(=O)OC)CC4=O)CC3)COCC(O)CN3CCN(CCN4CC(C(=O)OC)CC4=O)CC3)CC2)C1
InChIInChI=1S/C59H105N11O17S/c1-81-56(78)46-28-53(75)68(31-46)23-20-60-4-12-64(13-5-60)34-49(71)38-84-42-59(45-87-41-52(74)37-67-18-10-63(11-19-67)26-27-88,43-85-39-50(72)35-65-14-6-61(7-15-65)21-24-69-32-47(29-54(69)76)57(79)82-2)44-86-40-51(73)36-66-16-8-62(9-17-66)22-25-70-33-48(30-55(70)77)58(80)83-3/h46-52,71-74,88H,4-45H2,1-3H3
InChIKeyIZXZPNYPRAHAKN-UHFFFAOYSA-N
XLogP-5.05
TPSA283.59 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.62
LogP ≤ 5-5.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate (CID 59029930) is methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCN2CCN(CC(O)COCC(COCC(O)CN3CCN(CCS)CC3)(COCC(O)CN3CCN(CCN4CC(C(=O)OC)CC4=O)CC3)COCC(O)CN3CCN(CCN4CC(C(=O)OC)CC4=O)CC3)CC2)C1.
What is the InChIKey of methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IZXZPNYPRAHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H105N11O17S/c1-81-56(78)46-28-53(75)68(31-46)23-20-60-4-12-64(13-5-60)34-49(71)38-84-42-59(45-87-41-52(74)37-67-18-10-63(11-19-67)26-27-88,43-85-39-50(72)35-65-14-6-61(7-15-65)21-24-69-32-47(29-54(69)76)57(79)82-2)44-86-40-51(73)36-66-16-8-62(9-17-66)22-25-70-33-48(30-55(70)77)58(80)83-3/h46-52,71-74,88H,4-45H2,1-3H3.
What are the key properties of methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1272.62 g/mol, XLogP of -5.05, 38 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[3-[2,2-bis[[2-hydroxy-3-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]propoxy]methyl]-3-[2-hydroxy-3-[4-(2-sulfanylethyl)piperazin-1-yl]propoxy]propoxy]-2-hydroxypropyl]piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 59029930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).