[3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)

C116H169N21O42 — CID 160580990

About [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)

[3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate) (PubChem CID 160580990) has the molecular formula C116H169N21O42 and a molecular weight of 2529.73 g/mol. Its IUPAC name is [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate).

Molecular Properties

• Compound Name: [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)
• PubChem CID: 160580990
• Molecular Formula: C116H169N21O42
• Molecular Weight: 2529.73 g/mol
• Exact Mass: 2528.17
• IUPAC Name: [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)
• SMILES: CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)CC(CC(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)CC(CC(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)OCCC(CCOC(=O)NCC)OCCCC(=O)CC(CC(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H59N7O14.2C38H55N7O14/c1-3-41-39(57)60-23-15-31(16-24-61-40(58)42-4-2)59-22-6-8-30(49)25-28(26-33(51)43-17-5-7-29(48)13-20-46-35(53)9-10-36(46)54)27-34(52)45-19-18-44-32(50)14-21-47-37(55)11-12-38(47)56;2*1-3-39-37(55)58-24-29(25-59-38(56)40-4-2)57-20-6-8-28(47)21-26(22-31(49)41-15-5-7-27(46)13-18-44-33(51)9-10-34(44)52)23-32(50)43-17-16-42-30(48)14-19-45-35(53)11-12-36(45)54/h9-12,28,31H,3-8,13-27H2,1-2H3,(H,41,57)(H,42,58)(H,43,51)(H,44,50)(H,45,52);2*9-12,26,29H,3-8,13-25H2,1-2H3,(H,39,55)(H,40,56)(H,41,49)(H,42,48)(H,43,50)
• InChIKey: RBTXFGRQBKNZPB-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 846.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 92
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2529.73
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)?

The IUPAC name of [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate) (CID 160580990) is [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate).

What is the SMILES notation for [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)?

The canonical SMILES for [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate) is CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)CC(CC(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)CC(CC(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)OCCC(CCOC(=O)NCC)OCCCC(=O)CC(CC(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)?

The InChIKey is RBTXFGRQBKNZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N7O14.2C38H55N7O14/c1-3-41-39(57)60-23-15-31(16-24-61-40(58)42-4-2)59-22-6-8-30(49)25-28(26-33(51)43-17-5-7-29(48)13-20-46-35(53)9-10-36(46)54)27-34(52)45-19-18-44-32(50)14-21-47-37(55)11-12-38(47)56;2*1-3-39-37(55)58-24-29(25-59-38(56)40-4-2)57-20-6-8-28(47)21-26(22-31(49)41-15-5-7-27(46)13-18-44-33(51)9-10-34(44)52)23-32(50)43-17-16-42-30(48)14-19-45-35(53)11-12-36(45)54/h9-12,28,31H,3-8,13-27H2,1-2H3,(H,41,57)(H,42,58)(H,43,51)(H,44,50)(H,45,52);2*9-12,26,29H,3-8,13-25H2,1-2H3,(H,39,55)(H,40,56)(H,41,49)(H,42,48)(H,43,50).

What are the key properties of [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)?

[3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate) has a molecular weight of 2529.73 g/mol, XLogP of -1.24, 92 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate) is sourced from PubChem (CID 160580990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).