methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C33H47N9O13 — CID 88560730

About methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 88560730) has the molecular formula C33H47N9O13 and a molecular weight of 777.79 g/mol. Its IUPAC name is methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 88560730
• Molecular Formula: C33H47N9O13
• Molecular Weight: 777.79 g/mol
• Exact Mass: 777.33
• IUPAC Name: methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-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)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
• InChI: InChI=1S/C33H47N9O13/c1-17(41-25(45)10-11-26(41)46)29(49)37-19(3)35-23(43)15-21(39-31(51)22(40-33(53)55-6)9-7-8-14-34-32(52)54-5)16-24(44)36-20(4)38-30(50)18(2)42-27(47)12-13-28(42)48/h10-13,17-22H,7-9,14-16H2,1-6H3,(H,34,52)(H,35,43)(H,36,44)(H,37,49)(H,38,50)(H,39,51)(H,40,53)
• InChIKey: DLIFJMSTUMEQHW-UHFFFAOYSA-N
• XLogP: -2.71
• TPSA: 296.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.79
LogP ≤ 5	-2.71
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-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 88560730) is methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-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)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.

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

The InChIKey is DLIFJMSTUMEQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O13/c1-17(41-25(45)10-11-26(41)46)29(49)37-19(3)35-23(43)15-21(39-31(51)22(40-33(53)55-6)9-7-8-14-34-32(52)54-5)16-24(44)36-20(4)38-30(50)18(2)42-27(47)12-13-28(42)48/h10-13,17-22H,7-9,14-16H2,1-6H3,(H,34,52)(H,35,43)(H,36,44)(H,37,49)(H,38,50)(H,39,51)(H,40,53).

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

methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 777.79 g/mol, XLogP of -2.71, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[1,5-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 88560730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).