(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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride

C42H68ClN16O8- — CID 53313011

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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride

(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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride (PubChem CID 53313011) has the molecular formula C42H68ClN16O8- and a molecular weight of 960.56 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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride.

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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride
• PubChem CID: 53313011
• Molecular Formula: C42H68ClN16O8-
• Molecular Weight: 960.56 g/mol
• Exact Mass: 959.51
• 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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride
• 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)CC(C)C)nn3)CC2)n1.[Cl-]
• InChI: InChI=1S/C42H68N16O8.ClH/c1-6-19-64-21-23-66-24-22-65-20-10-45-40-46-41(55-15-11-53(12-16-55)38(62)35(8-9-36(60)61)57-26-33(49-51-57)31(43)25-29(3)4)48-42(47-40)56-17-13-54(14-18-56)39(63)37(30(5)7-2)58-27-34(50-52-58)32(44)28-59;/h1,26-27,29-32,35,37,59H,7-25,28,43-44H2,2-5H3,(H,60,61)(H,45,46,47,48);1H/p-1/t30-,31?,32?,35-,37?;/m0./s1
• InChIKey: AVICYUIOLJEUOE-CUIGNYCMSA-M
• XLogP: -3.12
• TPSA: 296.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.56
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	5
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)-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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride?

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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride (CID 53313011) 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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride.

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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride?

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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride 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)CC(C)C)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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride?

The InChIKey is AVICYUIOLJEUOE-CUIGNYCMSA-M. The full InChI is InChI=1S/C42H68N16O8.ClH/c1-6-19-64-21-23-66-24-22-65-20-10-45-40-46-41(55-15-11-53(12-16-55)38(62)35(8-9-36(60)61)57-26-33(49-51-57)31(43)25-29(3)4)48-42(47-40)56-17-13-54(14-18-56)39(63)37(30(5)7-2)58-27-34(50-52-58)32(44)28-59;/h1,26-27,29-32,35,37,59H,7-25,28,43-44H2,2-5H3,(H,60,61)(H,45,46,47,48);1H/p-1/t30-,31?,32?,35-,37?;/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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride?

(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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride has a molecular weight of 960.56 g/mol, XLogP of -3.12, 27 rotatable bonds, 5 hydrogen bond donors, and 21 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-3-methylbutyl)triazol-1-yl]-5-oxopentanoic acid chloride is sourced from PubChem (CID 53313011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).