(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]propan-1-amine

C40H47N13 — CID 45483275

IUPAC(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]propan-1-amine
SMILESCC(C)[C@H](N)c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1
InChIInChI=1S/C40H47N13/c1-27(2)39(41)35-25-52(48-44-35)37(21-30-15-9-6-10-16-30)33-23-51(47-42-33)38(22-31-17-11-7-12-18-31)34-24-53(49-43-34)40(28(3)4)36-26-50(46-45-36)29(5)32-19-13-8-14-20-32/h6-20,23-29,37-40H,21-22,41H2,1-5H3/t29-,37+,38+,39+,40+/m1/s1
InChIKeyJRLWOBNPZVAIRF-MESOCYPDSA-N
MW709.91 g/mol
LogP6.23
Rot. Bonds15

About (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]propan-1-amine

(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]propan-1-amine (PubChem CID 45483275) has the molecular formula C40H47N13 and a molecular weight of 709.91 g/mol. Its IUPAC name is (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]propan-1-amine.

Molecular Properties

Compound Name(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]propan-1-amine
PubChem CID45483275
Molecular FormulaC40H47N13
Molecular Weight709.91 g/mol
Exact Mass709.41
IUPAC Name(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]propan-1-amine
SMILESCC(C)[C@H](N)c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1
InChIInChI=1S/C40H47N13/c1-27(2)39(41)35-25-52(48-44-35)37(21-30-15-9-6-10-16-30)33-23-51(47-42-33)38(22-31-17-11-7-12-18-31)34-24-53(49-43-34)40(28(3)4)36-26-50(46-45-36)29(5)32-19-13-8-14-20-32/h6-20,23-29,37-40H,21-22,41H2,1-5H3/t29-,37+,38+,39+,40+/m1/s1
InChIKeyJRLWOBNPZVAIRF-MESOCYPDSA-N
XLogP6.23
TPSA148.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (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]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]propan-1-amine?
The IUPAC name of (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]propan-1-amine (CID 45483275) is (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]propan-1-amine.
What is the SMILES notation for (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]propan-1-amine?
The canonical SMILES for (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]propan-1-amine is CC(C)[C@H](N)c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1.
What is the InChIKey of (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]propan-1-amine?
The InChIKey is JRLWOBNPZVAIRF-MESOCYPDSA-N. The full InChI is InChI=1S/C40H47N13/c1-27(2)39(41)35-25-52(48-44-35)37(21-30-15-9-6-10-16-30)33-23-51(47-42-33)38(22-31-17-11-7-12-18-31)34-24-53(49-43-34)40(28(3)4)36-26-50(46-45-36)29(5)32-19-13-8-14-20-32/h6-20,23-29,37-40H,21-22,41H2,1-5H3/t29-,37+,38+,39+,40+/m1/s1.
What are the key properties of (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]propan-1-amine?
(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]propan-1-amine has a molecular weight of 709.91 g/mol, XLogP of 6.23, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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]propan-1-amine is sourced from PubChem (CID 45483275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).