(1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine

C36H47N13 — CID 45483276

IUPAC(1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine
SMILESCC(C)[C@H](N)c1cn([C@H](c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)C(C)C)nn1
InChIInChI=1S/C36H47N13/c1-23(2)34(37)30-20-49(45-39-30)36(25(5)6)32-22-47(43-41-32)33(18-27-14-10-8-11-15-27)29-19-48(44-38-29)35(24(3)4)31-21-46(42-40-31)26(7)28-16-12-9-13-17-28/h8-17,19-26,33-36H,18,37H2,1-7H3/t26-,33+,34+,35+,36+/m1/s1
InChIKeyHXVGJABFMGLVEA-LOBJQDIOSA-N
MW661.86 g/mol
LogP5.64
Rot. Bonds14

About (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine

(1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine (PubChem CID 45483276) has the molecular formula C36H47N13 and a molecular weight of 661.86 g/mol. Its IUPAC name is (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine
PubChem CID45483276
Molecular FormulaC36H47N13
Molecular Weight661.86 g/mol
Exact Mass661.41
IUPAC Name(1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine
SMILESCC(C)[C@H](N)c1cn([C@H](c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)C(C)C)nn1
InChIInChI=1S/C36H47N13/c1-23(2)34(37)30-20-49(45-39-30)36(25(5)6)32-22-47(43-41-32)33(18-27-14-10-8-11-15-27)29-19-48(44-38-29)35(24(3)4)31-21-46(42-40-31)26(7)28-16-12-9-13-17-28/h8-17,19-26,33-36H,18,37H2,1-7H3/t26-,33+,34+,35+,36+/m1/s1
InChIKeyHXVGJABFMGLVEA-LOBJQDIOSA-N
XLogP5.64
TPSA148.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]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)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine (CID 45483276) is (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine is CC(C)[C@H](N)c1cn([C@H](c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)C(C)C)nn1.
What is the InChIKey of (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine?
The InChIKey is HXVGJABFMGLVEA-LOBJQDIOSA-N. The full InChI is InChI=1S/C36H47N13/c1-23(2)34(37)30-20-49(45-39-30)36(25(5)6)32-22-47(43-41-32)33(18-27-14-10-8-11-15-27)29-19-48(44-38-29)35(24(3)4)31-21-46(42-40-31)26(7)28-16-12-9-13-17-28/h8-17,19-26,33-36H,18,37H2,1-7H3/t26-,33+,34+,35+,36+/m1/s1.
What are the key properties of (1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine?
(1S)-2-methyl-1-[1-[(1S)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine has a molecular weight of 661.86 g/mol, XLogP of 5.64, 14 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)-2-methyl-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]propyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 45483276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).