[(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate

C30H37N5O6 — CID 134274953

IUPAC[(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate
SMILESCC(=O)OC[C@H](C[C@H](O)CCN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)OC(C)=O
InChIInChI=1S/C30H37N5O6/c1-22(36)40-21-29(41-23(2)37)16-28(38)12-15-34(3)30(39)24-10-11-27(33-17-24)20-35(18-25-8-4-6-13-31-25)19-26-9-5-7-14-32-26/h4-11,13-14,17,28-29,38H,12,15-16,18-21H2,1-3H3/t28-,29+/m1/s1
InChIKeyMLYBHFBFQXUBPS-WDYNHAJCSA-N
MW563.66 g/mol
LogP2.78
Rot. Bonds15

About [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate

[(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate (PubChem CID 134274953) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate
PubChem CID134274953
Molecular FormulaC30H37N5O6
Molecular Weight563.66 g/mol
Exact Mass563.27
IUPAC Name[(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate
SMILESCC(=O)OC[C@H](C[C@H](O)CCN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)OC(C)=O
InChIInChI=1S/C30H37N5O6/c1-22(36)40-21-29(41-23(2)37)16-28(38)12-15-34(3)30(39)24-10-11-27(33-17-24)20-35(18-25-8-4-6-13-31-25)19-26-9-5-7-14-32-26/h4-11,13-14,17,28-29,38H,12,15-16,18-21H2,1-3H3/t28-,29+/m1/s1
InChIKeyMLYBHFBFQXUBPS-WDYNHAJCSA-N
XLogP2.78
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate?
The IUPAC name of [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate (CID 134274953) is [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate.
What is the SMILES notation for [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate?
The canonical SMILES for [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate is CC(=O)OC[C@H](C[C@H](O)CCN(C)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)OC(C)=O.
What is the InChIKey of [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate?
The InChIKey is MLYBHFBFQXUBPS-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-22(36)40-21-29(41-23(2)37)16-28(38)12-15-34(3)30(39)24-10-11-27(33-17-24)20-35(18-25-8-4-6-13-31-25)19-26-9-5-7-14-32-26/h4-11,13-14,17,28-29,38H,12,15-16,18-21H2,1-3H3/t28-,29+/m1/s1.
What are the key properties of [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate?
[(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate has a molecular weight of 563.66 g/mol, XLogP of 2.78, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-acetyloxy-6-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]-methylamino]-4-hydroxyhexyl] acetate is sourced from PubChem (CID 134274953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).