(4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride

C45H67ClN16O9 — CID 16745379

About (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride

(4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride (PubChem CID 16745379) has the molecular formula C45H67ClN16O9 and a molecular weight of 1011.59 g/mol. Its IUPAC name is (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride
• PubChem CID: 16745379
• Molecular Formula: C45H67ClN16O9
• Molecular Weight: 1011.59 g/mol
• Exact Mass: 1010.50
• IUPAC Name: (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1.Cl
• InChI: InChI=1S/C45H66N16O9.ClH/c1-4-21-68-23-25-70-26-24-69-22-12-48-43-49-44(51-45(50-43)59-19-15-57(16-20-59)42(67)40(31(3)5-2)61-29-37(53-55-61)35(47)30-62)58-17-13-56(14-18-58)41(66)38(10-11-39(64)65)60-28-36(52-54-60)34(46)27-32-6-8-33(63)9-7-32;/h1,6-9,28-29,31,34-35,38,40,62-63H,5,10-27,30,46-47H2,2-3H3,(H,64,65)(H,48,49,50,51);1H/t31-,34?,35?,38-,40?;/m0./s1
• InChIKey: RFDOXFVJJCQCPJ-GZDVLKRASA-N
• XLogP: 0.20
• TPSA: 316.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.59
LogP ≤ 5	0.20
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)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride?

The IUPAC name of (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride (CID 16745379) is (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride.

What is the SMILES notation for (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride?

The canonical SMILES for (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1.Cl.

What is the InChIKey of (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride?

The InChIKey is RFDOXFVJJCQCPJ-GZDVLKRASA-N. The full InChI is InChI=1S/C45H66N16O9.ClH/c1-4-21-68-23-25-70-26-24-69-22-12-48-43-49-44(51-45(50-43)59-19-15-57(16-20-59)42(67)40(31(3)5-2)61-29-37(53-55-61)35(47)30-62)58-17-13-56(14-18-58)41(66)38(10-11-39(64)65)60-28-36(52-54-60)34(46)27-32-6-8-33(63)9-7-32;/h1,6-9,28-29,31,34-35,38,40,62-63H,5,10-27,30,46-47H2,2-3H3,(H,64,65)(H,48,49,50,51);1H/t31-,34?,35?,38-,40?;/m0./s1.

What are the key properties of (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride?

(4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride has a molecular weight of 1011.59 g/mol, XLogP of 0.20, 27 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[4-[4-[(3S)-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 16745379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).