1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole

C50H55N15 — CID 45483271

IUPAC1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole
SMILESCC(C)[C@@H](c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1)n1cc(CCc2ccccc2)nn1
InChIInChI=1S/C50H55N15/c1-35(2)49(64-30-42(51-56-64)27-26-38-18-10-6-11-19-38)46-34-63(59-55-46)47(28-39-20-12-7-13-21-39)43-31-62(58-52-43)48(29-40-22-14-8-15-23-40)44-32-65(60-53-44)50(36(3)4)45-33-61(57-54-45)37(5)41-24-16-9-17-25-41/h6-25,30-37,47-50H,26-29H2,1-5H3/t37-,47+,48+,49+,50+/m1/s1
InChIKeyNRPVETVUGAVUNU-JNGUNIQESA-N
MW866.10 g/mol
LogP8.19
Rot. Bonds19

About 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole

1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole (PubChem CID 45483271) has the molecular formula C50H55N15 and a molecular weight of 866.10 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole
PubChem CID45483271
Molecular FormulaC50H55N15
Molecular Weight866.10 g/mol
Exact Mass865.48
IUPAC Name1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole
SMILESCC(C)[C@@H](c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1)n1cc(CCc2ccccc2)nn1
InChIInChI=1S/C50H55N15/c1-35(2)49(64-30-42(51-56-64)27-26-38-18-10-6-11-19-38)46-34-63(59-55-46)47(28-39-20-12-7-13-21-39)43-31-62(58-52-43)48(29-40-22-14-8-15-23-40)44-32-65(60-53-44)50(36(3)4)45-33-61(57-54-45)37(5)41-24-16-9-17-25-41/h6-25,30-37,47-50H,26-29H2,1-5H3/t37-,47+,48+,49+,50+/m1/s1
InChIKeyNRPVETVUGAVUNU-JNGUNIQESA-N
XLogP8.19
TPSA153.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.10
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole?
The IUPAC name of 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole (CID 45483271) is 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole.
What is the SMILES notation for 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole?
The canonical SMILES for 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole is CC(C)[C@@H](c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1)n1cc(CCc2ccccc2)nn1.
What is the InChIKey of 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole?
The InChIKey is NRPVETVUGAVUNU-JNGUNIQESA-N. The full InChI is InChI=1S/C50H55N15/c1-35(2)49(64-30-42(51-56-64)27-26-38-18-10-6-11-19-38)46-34-63(59-55-46)47(28-39-20-12-7-13-21-39)43-31-62(58-52-43)48(29-40-22-14-8-15-23-40)44-32-65(60-53-44)50(36(3)4)45-33-61(57-54-45)37(5)41-24-16-9-17-25-41/h6-25,30-37,47-50H,26-29H2,1-5H3/t37-,47+,48+,49+,50+/m1/s1.
What are the key properties of 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole?
1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole has a molecular weight of 866.10 g/mol, XLogP of 8.19, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]-4-(2-phenylethyl)triazole is sourced from PubChem (CID 45483271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).