(4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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

C51H70N16O9 — CID 16745382

About (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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 16745382) has the molecular formula C51H70N16O9 and a molecular weight of 1051.22 g/mol. Its IUPAC name is (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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: 16745382
• Molecular Formula: C51H70N16O9
• Molecular Weight: 1051.22 g/mol
• Exact Mass: 1050.55
• IUPAC Name: (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)CC(C)C)nn3)CC2)n1
• InChI: InChI=1S/C51H70N16O9/c1-4-24-74-26-28-76-29-27-75-25-15-54-49-55-50(64-20-16-62(17-21-64)47(72)44(13-14-46(70)71)66-33-43(59-60-66)41(53)31-36-5-9-38(68)10-6-36)57-51(56-49)65-22-18-63(19-23-65)48(73)45(32-37-7-11-39(69)12-8-37)67-34-42(58-61-67)40(52)30-35(2)3/h1,5-12,33-35,40-41,44-45,68-69H,13-32,52-53H2,2-3H3,(H,70,71)(H,54,55,56,57)/t40?,41?,44-,45-/m0/s1
• InChIKey: HQZFAXBYYKODHG-CLLQZXAFSA-N
• XLogP: 1.74
• TPSA: 316.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.22
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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 16745382) is (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)CC(C)C)nn3)CC2)n1.

What is the InChIKey of (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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 HQZFAXBYYKODHG-CLLQZXAFSA-N. The full InChI is InChI=1S/C51H70N16O9/c1-4-24-74-26-28-76-29-27-75-25-15-54-49-55-50(64-20-16-62(17-21-64)47(72)44(13-14-46(70)71)66-33-43(59-60-66)41(53)31-36-5-9-38(68)10-6-36)57-51(56-49)65-22-18-63(19-23-65)48(73)45(32-37-7-11-39(69)12-8-37)67-34-42(58-61-67)40(52)30-35(2)3/h1,5-12,33-35,40-41,44-45,68-69H,13-32,52-53H2,2-3H3,(H,70,71)(H,54,55,56,57)/t40?,41?,44-,45-/m0/s1.

What are the key properties of (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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 1051.22 g/mol, XLogP of 1.74, 28 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)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 16745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).