methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate

C73H119N13O26S — CID 59804665

IUPACmethyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCNC(=O)CCN(CCNC(=O)CCN(CCSCC(O)COCC(COCC2CO2)(COCC2CO2)COCC2CO2)CCC(=O)NCCN(CCC(=O)NCCN2CC(C(=O)OC)CC2=O)CCC(=O)NCCN2CC(C(=O)OC)CC2=O)CCC(=O)NCCN2CC(C(=O)OC)CC2=O)C1
InChIInChI=1S/C73H119N13O26S/c1-102-69(98)51-31-65(94)83(35-51)25-13-76-61(90)5-17-80(18-6-62(91)77-14-26-84-36-52(32-66(84)95)70(99)103-2)23-11-74-59(88)9-21-82(29-30-113-46-55(87)39-106-47-73(48-107-40-56-43-110-56,49-108-41-57-44-111-57)50-109-42-58-45-112-58)22-10-60(89)75-12-24-81(19-7-63(92)78-15-27-85-37-53(33-67(85)96)71(100)104-3)20-8-64(93)79-16-28-86-38-54(34-68(86)97)72(101)105-4/h51-58,87H,5-50H2,1-4H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)
InChIKeyOXWQFLWAQOKEJM-UHFFFAOYSA-N
MW1626.89 g/mol
LogP-5.64
Rot. Bonds61

About methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 59804665) has the molecular formula C73H119N13O26S and a molecular weight of 1626.89 g/mol. Its IUPAC name is methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID59804665
Molecular FormulaC73H119N13O26S
Molecular Weight1626.89 g/mol
Exact Mass1625.81
IUPAC Namemethyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCNC(=O)CCN(CCNC(=O)CCN(CCSCC(O)COCC(COCC2CO2)(COCC2CO2)COCC2CO2)CCC(=O)NCCN(CCC(=O)NCCN2CC(C(=O)OC)CC2=O)CCC(=O)NCCN2CC(C(=O)OC)CC2=O)CCC(=O)NCCN2CC(C(=O)OC)CC2=O)C1
InChIInChI=1S/C73H119N13O26S/c1-102-69(98)51-31-65(94)83(35-51)25-13-76-61(90)5-17-80(18-6-62(91)77-14-26-84-36-52(32-66(84)95)70(99)103-2)23-11-74-59(88)9-21-82(29-30-113-46-55(87)39-106-47-73(48-107-40-56-43-110-56,49-108-41-57-44-111-57)50-109-42-58-45-112-58)22-10-60(89)75-12-24-81(19-7-63(92)78-15-27-85-37-53(33-67(85)96)71(100)104-3)20-8-64(93)79-16-28-86-38-54(34-68(86)97)72(101)105-4/h51-58,87H,5-50H2,1-4H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)
InChIKeyOXWQFLWAQOKEJM-UHFFFAOYSA-N
XLogP-5.64
TPSA465.50 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds61
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.89
LogP ≤ 5-5.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate (CID 59804665) is methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCNC(=O)CCN(CCNC(=O)CCN(CCSCC(O)COCC(COCC2CO2)(COCC2CO2)COCC2CO2)CCC(=O)NCCN(CCC(=O)NCCN2CC(C(=O)OC)CC2=O)CCC(=O)NCCN2CC(C(=O)OC)CC2=O)CCC(=O)NCCN2CC(C(=O)OC)CC2=O)C1.
What is the InChIKey of methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OXWQFLWAQOKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H119N13O26S/c1-102-69(98)51-31-65(94)83(35-51)25-13-76-61(90)5-17-80(18-6-62(91)77-14-26-84-36-52(32-66(84)95)70(99)103-2)23-11-74-59(88)9-21-82(29-30-113-46-55(87)39-106-47-73(48-107-40-56-43-110-56,49-108-41-57-44-111-57)50-109-42-58-45-112-58)22-10-60(89)75-12-24-81(19-7-63(92)78-15-27-85-37-53(33-67(85)96)71(100)104-3)20-8-64(93)79-16-28-86-38-54(34-68(86)97)72(101)105-4/h51-58,87H,5-50H2,1-4H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93).
What are the key properties of methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1626.89 g/mol, XLogP of -5.64, 61 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-[2-[3-[[3-[2-[bis[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propyl]sulfanylethyl]amino]propanoylamino]ethyl-[3-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 59804665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).