ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C32H52N8O11 — CID 88859808

About ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 88859808) has the molecular formula C32H52N8O11 and a molecular weight of 724.81 g/mol. Its IUPAC name is ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 88859808
• Molecular Formula: C32H52N8O11
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.38
• IUPAC Name: ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)C)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
• InChI: InChI=1S/C32H52N8O11/c1-8-50-31(48)33-15-11-10-12-23(39-32(49)51-9-2)30(47)38-22(16-24(41)34-20(6)36-28(45)18(3)4)17-25(42)35-21(7)37-29(46)19(5)40-26(43)13-14-27(40)44/h13-14,18-23H,8-12,15-17H2,1-7H3,(H,33,48)(H,34,41)(H,35,42)(H,36,45)(H,37,46)(H,38,47)(H,39,49)
• InChIKey: VNWNXYRTTBMEPP-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 259.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 88859808) is ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The canonical SMILES for ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)C)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.

What is the InChIKey of ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is VNWNXYRTTBMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N8O11/c1-8-50-31(48)33-15-11-10-12-23(39-32(49)51-9-2)30(47)38-22(16-24(41)34-20(6)36-28(45)18(3)4)17-25(42)35-21(7)37-29(46)19(5)40-26(43)13-14-27(40)44/h13-14,18-23H,8-12,15-17H2,1-7H3,(H,33,48)(H,34,41)(H,35,42)(H,36,45)(H,37,46)(H,38,47)(H,39,49).

What are the key properties of ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 724.81 g/mol, XLogP of -0.59, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 88859808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).