methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C32H45N9O13 — CID 89072508

About methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 89072508) has the molecular formula C32H45N9O13 and a molecular weight of 763.76 g/mol. Its IUPAC name is methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 89072508
• Molecular Formula: C32H45N9O13
• Molecular Weight: 763.76 g/mol
• Exact Mass: 763.31
• IUPAC Name: methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: COC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
• InChI: InChI=1S/C32H45N9O13/c1-16(40-23(43)10-11-24(40)44)27(47)35-18(3)34-22(42)15-21(30(50)37-19(4)36-28(48)17(2)41-25(45)12-13-26(41)46)38-29(49)20(39-32(52)54-6)9-7-8-14-33-31(51)53-5/h10-13,16-21H,7-9,14-15H2,1-6H3,(H,33,51)(H,34,42)(H,35,47)(H,36,48)(H,37,50)(H,38,49)(H,39,52)
• InChIKey: MUHDHTHDRUWFAF-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 296.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.76
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 89072508) is methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.

What is the InChIKey of methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is MUHDHTHDRUWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N9O13/c1-16(40-23(43)10-11-24(40)44)27(47)35-18(3)34-22(42)15-21(30(50)37-19(4)36-28(48)17(2)41-25(45)12-13-26(41)46)38-29(49)20(39-32(52)54-6)9-7-8-14-33-31(51)53-5/h10-13,16-21H,7-9,14-15H2,1-6H3,(H,33,51)(H,34,42)(H,35,47)(H,36,48)(H,37,50)(H,38,49)(H,39,52).

What are the key properties of methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 763.76 g/mol, XLogP of -3.10, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[1,4-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 89072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).