(4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid

C47H67N17O8 — CID 22835855

About (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid

(4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid (PubChem CID 22835855) has the molecular formula C47H67N17O8 and a molecular weight of 998.16 g/mol. Its IUPAC name is (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid
• PubChem CID: 22835855
• Molecular Formula: C47H67N17O8
• Molecular Weight: 998.16 g/mol
• Exact Mass: 997.54
• IUPAC Name: (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)n1
• InChI: InChI=1S/C47H67N17O8/c1-4-21-70-23-25-72-26-24-71-22-12-50-45-52-46(61-17-13-59(14-18-61)43(68)39(10-11-41(66)67)63-29-37(55-57-63)35(48)31-65)54-47(53-45)62-19-15-60(16-20-62)44(69)40(28-34-27-33-8-6-7-9-36(33)51-34)64-30-38(56-58-64)42(49)32(3)5-2/h1,6-9,27,29-30,32,35,39-40,42,51,65H,5,10-26,28,31,48-49H2,2-3H3,(H,66,67)(H,50,52,53,54)/t32-,35?,39+,40?,42?/m1/s1
• InChIKey: SPTOSLDAYDEXLJ-HXGMURQHSA-N
• XLogP: 0.56
• TPSA: 312.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.16
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid (CID 22835855) is (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)n1.

What is the InChIKey of (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid?

The InChIKey is SPTOSLDAYDEXLJ-HXGMURQHSA-N. The full InChI is InChI=1S/C47H67N17O8/c1-4-21-70-23-25-72-26-24-71-22-12-50-45-52-46(61-17-13-59(14-18-61)43(68)39(10-11-41(66)67)63-29-37(55-57-63)35(48)31-65)54-47(53-45)62-19-15-60(16-20-62)44(69)40(28-34-27-33-8-6-7-9-36(33)51-34)64-30-38(56-58-64)42(49)32(3)5-2/h1,6-9,27,29-30,32,35,39-40,42,51,65H,5,10-26,28,31,48-49H2,2-3H3,(H,66,67)(H,50,52,53,54)/t32-,35?,39+,40?,42?/m1/s1.

What are the key properties of (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid?

(4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid has a molecular weight of 998.16 g/mol, XLogP of 0.56, 27 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-5-[4-[4-[4-[(2R)-2-[4-[(2R)-1-amino-2-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]-5-oxopentanoic acid is sourced from PubChem (CID 22835855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).