(7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide

C44H81N11O5 — CID 155346524

IUPAC(7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide
SMILESCC(=O)NCCCCCCCCCCCN[C@@H](CCCCn1cc(COCc2cn(CCCC[C@H](CCCCCCNC(C)=O)CCCCCC(N)=O)nn2)nn1)C(N)=O
InChIInChI=1S/C44H81N11O5/c1-37(56)47-28-18-9-6-4-3-5-7-10-20-30-49-42(44(46)59)26-17-22-32-55-34-41(51-53-55)36-60-35-40-33-54(52-50-40)31-21-16-25-39(24-14-12-15-27-43(45)58)23-13-8-11-19-29-48-38(2)57/h33-34,39,42,49H,3-32,35-36H2,1-2H3,(H2,45,58)(H2,46,59)(H,47,56)(H,48,57)/t39-,42+/m1/s1
InChIKeyKBLGGODOSDDXLX-QHIUNZLJSA-N
MW844.20 g/mol
LogP6.16
Rot. Bonds41

About (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide

(7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide (PubChem CID 155346524) has the molecular formula C44H81N11O5 and a molecular weight of 844.20 g/mol. Its IUPAC name is (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide.

Molecular Properties

Compound Name(7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide
PubChem CID155346524
Molecular FormulaC44H81N11O5
Molecular Weight844.20 g/mol
Exact Mass843.64
IUPAC Name(7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide
SMILESCC(=O)NCCCCCCCCCCCN[C@@H](CCCCn1cc(COCc2cn(CCCC[C@H](CCCCCCNC(C)=O)CCCCCC(N)=O)nn2)nn1)C(N)=O
InChIInChI=1S/C44H81N11O5/c1-37(56)47-28-18-9-6-4-3-5-7-10-20-30-49-42(44(46)59)26-17-22-32-55-34-41(51-53-55)36-60-35-40-33-54(52-50-40)31-21-16-25-39(24-14-12-15-27-43(45)58)23-13-8-11-19-29-48-38(2)57/h33-34,39,42,49H,3-32,35-36H2,1-2H3,(H2,45,58)(H2,46,59)(H,47,56)(H,48,57)/t39-,42+/m1/s1
InChIKeyKBLGGODOSDDXLX-QHIUNZLJSA-N
XLogP6.16
TPSA227.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.20
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide?
The IUPAC name of (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide (CID 155346524) is (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide.
What is the SMILES notation for (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide?
The canonical SMILES for (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide is CC(=O)NCCCCCCCCCCCN[C@@H](CCCCn1cc(COCc2cn(CCCC[C@H](CCCCCCNC(C)=O)CCCCCC(N)=O)nn2)nn1)C(N)=O.
What is the InChIKey of (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide?
The InChIKey is KBLGGODOSDDXLX-QHIUNZLJSA-N. The full InChI is InChI=1S/C44H81N11O5/c1-37(56)47-28-18-9-6-4-3-5-7-10-20-30-49-42(44(46)59)26-17-22-32-55-34-41(51-53-55)36-60-35-40-33-54(52-50-40)31-21-16-25-39(24-14-12-15-27-43(45)58)23-13-8-11-19-29-48-38(2)57/h33-34,39,42,49H,3-32,35-36H2,1-2H3,(H2,45,58)(H2,46,59)(H,47,56)(H,48,57)/t39-,42+/m1/s1.
What are the key properties of (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide?
(7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide has a molecular weight of 844.20 g/mol, XLogP of 6.16, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-13-acetamido-7-[4-[4-[[1-[(5S)-5-(11-acetamidoundecylamino)-6-amino-6-oxohexyl]triazol-4-yl]methoxymethyl]triazol-1-yl]butyl]tridecanamide is sourced from PubChem (CID 155346524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).