2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C57H90N8O11 — CID 123830155

About 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 123830155) has the molecular formula C57H90N8O11 and a molecular weight of 1063.39 g/mol. Its IUPAC name is 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 123830155
• Molecular Formula: C57H90N8O11
• Molecular Weight: 1063.39 g/mol
• Exact Mass: 1062.67
• IUPAC Name: 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(=O)N2CCCCO2)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCNC(=O)NCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C57H90N8O11/c1-12-39(6)51(62(9)54(71)49(37(2)3)60-53(70)50(38(4)5)61(8)30-20-28-58-56(73)59-29-33-64-46(67)25-26-47(64)68)45(74-10)35-48(69)63-31-19-23-43(63)52(75-11)40(7)44(66)24-18-27-57(55(72)65-32-16-17-34-76-65)36-42(57)41-21-14-13-15-22-41/h13-15,21-22,25-26,37-40,42-43,45,49-52H,12,16-20,23-24,27-36H2,1-11H3,(H,60,70)(H2,58,59,73)
• InChIKey: KUSPBZTWTAXQDK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 216.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.39
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 123830155) is 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(=O)N2CCCCO2)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCNC(=O)NCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is KUSPBZTWTAXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N8O11/c1-12-39(6)51(62(9)54(71)49(37(2)3)60-53(70)50(38(4)5)61(8)30-20-28-58-56(73)59-29-33-64-46(67)25-26-47(64)68)45(74-10)35-48(69)63-31-19-23-43(63)52(75-11)40(7)44(66)24-18-27-57(55(72)65-32-16-17-34-76-65)36-42(57)41-21-14-13-15-22-41/h13-15,21-22,25-26,37-40,42-43,45,49-52H,12,16-20,23-24,27-36H2,1-11H3,(H,60,70)(H2,58,59,73).

What are the key properties of 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1063.39 g/mol, XLogP of 5.09, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 123830155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).