[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate

C54H64N12O13 — CID 170540055

About [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate

[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate (PubChem CID 170540055) has the molecular formula C54H64N12O13 and a molecular weight of 1089.18 g/mol. Its IUPAC name is [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate
• PubChem CID: 170540055
• Molecular Formula: C54H64N12O13
• Molecular Weight: 1089.18 g/mol
• Exact Mass: 1088.47
• IUPAC Name: [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate
• SMILES: C[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)N2CC(C)(C)c3ccc(NC(=O)c4cccnc4NCc4ccncc4)cc32)cc1
• InChI: InChI=1S/C54H64N12O13/c1-33(60-45(69)18-24-77-26-27-78-25-22-57-44(68)17-23-65-46(70)13-14-47(65)71)49(72)61-34(2)50(73)64-41(29-43(55)67)52(75)62-37-9-7-36(8-10-37)31-79-53(76)66-32-54(3,4)40-12-11-38(28-42(40)66)63-51(74)39-6-5-19-58-48(39)59-30-35-15-20-56-21-16-35/h5-16,19-21,28,33-34,41H,17-18,22-27,29-32H2,1-4H3,(H2,55,67)(H,57,68)(H,58,59)(H,60,69)(H,61,72)(H,62,75)(H,63,74)(H,64,73)/t33-,34-,41-/m1/s1
• InChIKey: QKOGDZKMAXPTKL-YFVDURBRSA-N
• XLogP: 1.94
• TPSA: 340.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.18
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?

The IUPAC name of [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate (CID 170540055) is [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate.

What is the SMILES notation for [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?

The canonical SMILES for [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate is C[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)N2CC(C)(C)c3ccc(NC(=O)c4cccnc4NCc4ccncc4)cc32)cc1.

What is the InChIKey of [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?

The InChIKey is QKOGDZKMAXPTKL-YFVDURBRSA-N. The full InChI is InChI=1S/C54H64N12O13/c1-33(60-45(69)18-24-77-26-27-78-25-22-57-44(68)17-23-65-46(70)13-14-47(65)71)49(72)61-34(2)50(73)64-41(29-43(55)67)52(75)62-37-9-7-36(8-10-37)31-79-53(76)66-32-54(3,4)40-12-11-38(28-42(40)66)63-51(74)39-6-5-19-58-48(39)59-30-35-15-20-56-21-16-35/h5-16,19-21,28,33-34,41H,17-18,22-27,29-32H2,1-4H3,(H2,55,67)(H,57,68)(H,58,59)(H,60,69)(H,61,72)(H,62,75)(H,63,74)(H,64,73)/t33-,34-,41-/m1/s1.

What are the key properties of [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?

[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate has a molecular weight of 1089.18 g/mol, XLogP of 1.94, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate is sourced from PubChem (CID 170540055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).