methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate

C67H97N15O21 — CID 130376729

About methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 130376729) has the molecular formula C67H97N15O21 and a molecular weight of 1448.60 g/mol. Its IUPAC name is methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 130376729
• Molecular Formula: C67H97N15O21
• Molecular Weight: 1448.60 g/mol
• Exact Mass: 1447.70
• IUPAC Name: methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CC(=O)N(CCNC(=O)C2CC(=O)N(CCNC(=O)C3CC(=O)N(CCC(CN4CC(C(=O)NCCN5CC(C(=O)NCCN6CC(C(=O)OC)CC6=O)CC5=O)CC4=O)C(C)CN4CC(C(=O)NCCN5CC(C(=O)NCCN6CC(C(=O)OC)CC6=O)CC5=O)CC4=O)C3)C2)C1
• InChI: InChI=1S/C67H97N15O21/c1-39(28-81-34-45(23-57(81)90)63(96)72-7-14-76-32-43(21-52(76)85)61(94)70-10-17-79-37-48(26-55(79)88)66(99)102-3)40(29-82-35-46(24-58(82)91)64(97)73-8-15-77-33-44(22-53(77)86)62(95)71-11-18-80-38-49(27-56(80)89)67(100)103-4)5-12-74-30-41(19-50(74)83)59(92)68-6-13-75-31-42(20-51(75)84)60(93)69-9-16-78-36-47(25-54(78)87)65(98)101-2/h39-49H,5-38H2,1-4H3,(H,68,92)(H,69,93)(H,70,94)(H,71,95)(H,72,96)(H,73,97)
• InChIKey: WBJVUECQIAJEAE-UHFFFAOYSA-N
• XLogP: -6.52
• TPSA: 436.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.60
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate (CID 130376729) is methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCNC(=O)C2CC(=O)N(CCNC(=O)C3CC(=O)N(CCC(CN4CC(C(=O)NCCN5CC(C(=O)NCCN6CC(C(=O)OC)CC6=O)CC5=O)CC4=O)C(C)CN4CC(C(=O)NCCN5CC(C(=O)NCCN6CC(C(=O)OC)CC6=O)CC5=O)CC4=O)C3)C2)C1.

What is the InChIKey of methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is WBJVUECQIAJEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H97N15O21/c1-39(28-81-34-45(23-57(81)90)63(96)72-7-14-76-32-43(21-52(76)85)61(94)70-10-17-79-37-48(26-55(79)88)66(99)102-3)40(29-82-35-46(24-58(82)91)64(97)73-8-15-77-33-44(22-53(77)86)62(95)71-11-18-80-38-49(27-56(80)89)67(100)103-4)5-12-74-30-41(19-50(74)83)59(92)68-6-13-75-31-42(20-51(75)84)60(93)69-9-16-78-36-47(25-54(78)87)65(98)101-2/h39-49H,5-38H2,1-4H3,(H,68,92)(H,69,93)(H,70,94)(H,71,95)(H,72,96)(H,73,97).

What are the key properties of methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1448.60 g/mol, XLogP of -6.52, 35 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[1-[2-[[1-[5-[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]-3-[[4-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethylcarbamoyl]-2-oxopyrrolidin-1-yl]methyl]-4-methylpentyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 130376729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).