(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid

C56H58N16O10 — CID 56668521

About (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 56668521) has the molecular formula C56H58N16O10 and a molecular weight of 1115.18 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 56668521
• Molecular Formula: C56H58N16O10
• Molecular Weight: 1115.18 g/mol
• Exact Mass: 1114.45
• IUPAC Name: (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCOCCOCCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
• InChI: InChI=1S/C56H58N16O10/c73-47(74)43(23-31-27-59-39-13-5-1-9-35(31)39)63-53-67-51(68-54(71-53)64-44(48(75)76)24-32-28-60-40-14-6-2-10-36(32)40)57-17-19-81-21-22-82-20-18-58-52-69-55(65-45(49(77)78)25-33-29-61-41-15-7-3-11-37(33)41)72-56(70-52)66-46(50(79)80)26-34-30-62-42-16-8-4-12-38(34)42/h1-16,27-30,43-46,59-62H,17-26H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H3,57,63,64,67,68,71)(H3,58,65,66,69,70,72)/t43-,44-,45-,46+/m0/s1
• InChIKey: WIQUKQJAOHJCIR-QVXITYKDSA-N
• XLogP: 5.97
• TPSA: 380.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.18
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 56668521) is (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCOCCOCCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is WIQUKQJAOHJCIR-QVXITYKDSA-N. The full InChI is InChI=1S/C56H58N16O10/c73-47(74)43(23-31-27-59-39-13-5-1-9-35(31)39)63-53-67-51(68-54(71-53)64-44(48(75)76)24-32-28-60-40-14-6-2-10-36(32)40)57-17-19-81-21-22-82-20-18-58-52-69-55(65-45(49(77)78)25-33-29-61-41-15-7-3-11-37(33)41)72-56(70-52)66-46(50(79)80)26-34-30-62-42-16-8-4-12-38(34)42/h1-16,27-30,43-46,59-62H,17-26H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H3,57,63,64,67,68,71)(H3,58,65,66,69,70,72)/t43-,44-,45-,46+/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1115.18 g/mol, XLogP of 5.97, 31 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 56668521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).