N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide

C55H71N9O9 — CID 88542965

About N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide

N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide (PubChem CID 88542965) has the molecular formula C55H71N9O9 and a molecular weight of 1002.23 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide
• PubChem CID: 88542965
• Molecular Formula: C55H71N9O9
• Molecular Weight: 1002.23 g/mol
• Exact Mass: 1001.54
• IUPAC Name: N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)c3cn(-c4cccnc4)c4ccccc34)c3ccccc32)c1)C(C)C
• InChI: InChI=1S/C55H71N9O9/c1-39(2)51(61-52(65)40(3)56-4)55(68)62-22-10-18-48(62)41-33-43(36-58-34-41)64-38-47(45-15-6-8-17-50(45)64)54(67)60-21-12-24-70-26-28-72-30-32-73-31-29-71-27-25-69-23-11-20-59-53(66)46-37-63(42-13-9-19-57-35-42)49-16-7-5-14-44(46)49/h5-9,13-17,19,33-40,48,51,56H,10-12,18,20-32H2,1-4H3,(H,59,66)(H,60,67)(H,61,65)/t40-,48-,51-/m0/s1
• InChIKey: MEZFMCINHZYBPZ-BRTKDHRDSA-N
• XLogP: 5.80
• TPSA: 201.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.23
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide?

The IUPAC name of N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide (CID 88542965) is N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide?

The canonical SMILES for N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)c3cn(-c4cccnc4)c4ccccc34)c3ccccc32)c1)C(C)C.

What is the InChIKey of N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide?

The InChIKey is MEZFMCINHZYBPZ-BRTKDHRDSA-N. The full InChI is InChI=1S/C55H71N9O9/c1-39(2)51(61-52(65)40(3)56-4)55(68)62-22-10-18-48(62)41-33-43(36-58-34-41)64-38-47(45-15-6-8-17-50(45)64)54(67)60-21-12-24-70-26-28-72-30-32-73-31-29-71-27-25-69-23-11-20-59-53(66)46-37-63(42-13-9-19-57-35-42)49-16-7-5-14-44(46)49/h5-9,13-17,19,33-40,48,51,56H,10-12,18,20-32H2,1-4H3,(H,59,66)(H,60,67)(H,61,65)/t40-,48-,51-/m0/s1.

What are the key properties of N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide?

N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide has a molecular weight of 1002.23 g/mol, XLogP of 5.80, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1-pyridin-3-ylindole-3-carboxamide is sourced from PubChem (CID 88542965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).