[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

C120H177N21O42 — CID 158412317

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

[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 (PubChem CID 158412317) has the molecular formula C120H177N21O42 and a molecular weight of 2585.84 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.

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
• PubChem CID: 158412317
• Molecular Formula: C120H177N21O42
• Molecular Weight: 2585.84 g/mol
• Exact Mass: 2584.24
• 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
• SMILES: 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.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.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/3C40H59N7O14/c3*1-3-41-39(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/h3*9-12,28,31H,3-8,13-27H2,1-2H3,(H,41,57)(H,42,58)(H,43,51)(H,44,50)(H,45,52)
• InChIKey: GZLSEQILNVAFSC-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 846.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 96
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2585.84
LogP ≤ 5	0.32
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?

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 (CID 158412317) 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.

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?

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 is 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.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.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?

The InChIKey is GZLSEQILNVAFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H59N7O14/c3*1-3-41-39(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/h3*9-12,28,31H,3-8,13-27H2,1-2H3,(H,41,57)(H,42,58)(H,43,51)(H,44,50)(H,45,52).

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?

[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 has a molecular weight of 2585.84 g/mol, XLogP of 0.32, 96 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 is sourced from PubChem (CID 158412317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).