2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

C52H64N6O12S2 — CID 130402320

About 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 130402320) has the molecular formula C52H64N6O12S2 and a molecular weight of 1029.25 g/mol. Its IUPAC name is 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
• PubChem CID: 130402320
• Molecular Formula: C52H64N6O12S2
• Molecular Weight: 1029.25 g/mol
• Exact Mass: 1028.40
• IUPAC Name: 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
• SMILES: CC(CSCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(CO)(CO)COC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCSCCN5CCCC5=O)cc4)cc3)cc2)cc1)N1CCCC1=O
• InChI: InChI=1S/C52H64N6O12S2/c1-37(58-23-3-5-47(58)62)32-72-29-26-68-49(64)54-43-16-8-39(9-17-43)31-41-12-20-45(21-13-41)56-51(66)70-36-52(33-59,34-60)35-69-50(65)55-44-18-10-40(11-19-44)30-38-6-14-42(15-7-38)53-48(63)67-25-28-71-27-24-57-22-2-4-46(57)61/h6-21,37,59-60H,2-5,22-36H2,1H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)
• InChIKey: BJXLUHMKCIWHGE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 234.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.25
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

The IUPAC name of 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (CID 130402320) is 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.

What is the SMILES notation for 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

The canonical SMILES for 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is CC(CSCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(CO)(CO)COC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCSCCN5CCCC5=O)cc4)cc3)cc2)cc1)N1CCCC1=O.

What is the InChIKey of 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

The InChIKey is BJXLUHMKCIWHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N6O12S2/c1-37(58-23-3-5-47(58)62)32-72-29-26-68-49(64)54-43-16-8-39(9-17-43)31-41-12-20-45(21-13-41)56-51(66)70-36-52(33-59,34-60)35-69-50(65)55-44-18-10-40(11-19-44)30-38-6-14-42(15-7-38)53-48(63)67-25-28-71-27-24-57-22-2-4-46(57)61/h6-21,37,59-60H,2-5,22-36H2,1H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66).

What are the key properties of 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?

2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 1029.25 g/mol, XLogP of 7.83, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 130402320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).