(2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one

C51H78N18O5 — CID 25102313

About (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one

(2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one (PubChem CID 25102313) has the molecular formula C51H78N18O5 and a molecular weight of 1023.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one
• PubChem CID: 25102313
• Molecular Formula: C51H78N18O5
• Molecular Weight: 1023.31 g/mol
• Exact Mass: 1022.64
• IUPAC Name: (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1
• InChI: InChI=1S/C51H78N18O5/c1-6-24-72-26-28-74-29-27-73-25-15-55-49-57-50(66-20-16-64(17-21-66)47(70)45(13-9-10-14-52)68-34-43(60-62-68)40(53)30-36(2)3)59-51(58-49)67-22-18-65(19-23-67)48(71)46(33-39-32-38-11-7-8-12-42(38)56-39)69-35-44(61-63-69)41(54)31-37(4)5/h1,7-8,11-12,32,34-37,40-41,45-46,56H,9-10,13-31,33,52-54H2,2-5H3,(H,55,57,58,59)/t40-,41-,45-,46?/m0/s1
• InChIKey: DUTWEJPQPVULJS-PXNPPBAYSA-N
• XLogP: 2.87
• TPSA: 280.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.31
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

The IUPAC name of (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one (CID 25102313) is (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.

What is the InChIKey of (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

The InChIKey is DUTWEJPQPVULJS-PXNPPBAYSA-N. The full InChI is InChI=1S/C51H78N18O5/c1-6-24-72-26-28-74-29-27-73-25-15-55-49-57-50(66-20-16-64(17-21-66)47(70)45(13-9-10-14-52)68-34-43(60-62-68)40(53)30-36(2)3)59-51(58-49)67-22-18-65(19-23-67)48(71)46(33-39-32-38-11-7-8-12-42(38)56-39)69-35-44(61-63-69)41(54)31-37(4)5/h1,7-8,11-12,32,34-37,40-41,45-46,56H,9-10,13-31,33,52-54H2,2-5H3,(H,55,57,58,59)/t40-,41-,45-,46?/m0/s1.

What are the key properties of (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one?

(2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 1023.31 g/mol, XLogP of 2.87, 29 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 25102313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).