(2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide

C58H99N17O8 — CID 136642323

IUPAC(2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIInChI=1S/C58H99N17O8/c1-5-39-81-41-43-83-44-42-82-40-30-62-56-63-57(72-35-31-70(32-36-72)51(77)25-18-14-10-6-8-12-16-22-28-60-54(79)50(24-20-21-27-59)74-45-47(2)66-68-74)65-58(64-56)73-37-33-71(34-38-73)52(78)26-19-15-11-7-9-13-17-23-29-61-55(80)53(49(4)76)75-46-48(3)67-69-75/h1,45-46,49-50,53,76H,6-44,59H2,2-4H3,(H,60,79)(H,61,80)(H,62,63,64,65)/t49-,50?,53+/m0/s1
InChIKeyAGJRXCFJPQXZKA-LQTVVRJLSA-N
MW1162.54 g/mol
LogP4.31
Rot. Bonds44

About (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide

(2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide (PubChem CID 136642323) has the molecular formula C58H99N17O8 and a molecular weight of 1162.54 g/mol. Its IUPAC name is (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide
PubChem CID136642323
Molecular FormulaC58H99N17O8
Molecular Weight1162.54 g/mol
Exact Mass1161.79
IUPAC Name(2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
InChIInChI=1S/C58H99N17O8/c1-5-39-81-41-43-83-44-42-82-40-30-62-56-63-57(72-35-31-70(32-36-72)51(77)25-18-14-10-6-8-12-16-22-28-60-54(79)50(24-20-21-27-59)74-45-47(2)66-68-74)65-58(64-56)73-37-33-71(34-38-73)52(78)26-19-15-11-7-9-13-17-23-29-61-55(80)53(49(4)76)75-46-48(3)67-69-75/h1,45-46,49-50,53,76H,6-44,59H2,2-4H3,(H,60,79)(H,61,80)(H,62,63,64,65)/t49-,50?,53+/m0/s1
InChIKeyAGJRXCFJPQXZKA-LQTVVRJLSA-N
XLogP4.31
TPSA291.36 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.54
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide?
The IUPAC name of (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide (CID 136642323) is (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide?
The canonical SMILES for (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1.
What is the InChIKey of (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide?
The InChIKey is AGJRXCFJPQXZKA-LQTVVRJLSA-N. The full InChI is InChI=1S/C58H99N17O8/c1-5-39-81-41-43-83-44-42-82-40-30-62-56-63-57(72-35-31-70(32-36-72)51(77)25-18-14-10-6-8-12-16-22-28-60-54(79)50(24-20-21-27-59)74-45-47(2)66-68-74)65-58(64-56)73-37-33-71(34-38-73)52(78)26-19-15-11-7-9-13-17-23-29-61-55(80)53(49(4)76)75-46-48(3)67-69-75/h1,45-46,49-50,53,76H,6-44,59H2,2-4H3,(H,60,79)(H,61,80)(H,62,63,64,65)/t49-,50?,53+/m0/s1.
What are the key properties of (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide?
(2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide has a molecular weight of 1162.54 g/mol, XLogP of 4.31, 44 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)hexanamide is sourced from PubChem (CID 136642323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).