3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid

C27H43N5O5 — CID 72549038

IUPAC3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC)CCC(=O)O)cc1OC
InChIInChI=1S/C27H43N5O5/c1-5-8-21(12-15-33)30-26-23(19(3)29-27(28)31-26)17-20-9-10-22(18-24(20)36-4)37-16-7-13-32(6-2)14-11-25(34)35/h9-10,18,21,33H,5-8,11-17H2,1-4H3,(H,34,35)(H3,28,29,30,31)/t21-/m0/s1
InChIKeyVLBOFYFPALJWKB-NRFANRHFSA-N
MW517.67 g/mol
LogP3.50
Rot. Bonds18

About 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid

3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid (PubChem CID 72549038) has the molecular formula C27H43N5O5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid
PubChem CID72549038
Molecular FormulaC27H43N5O5
Molecular Weight517.67 g/mol
Exact Mass517.33
IUPAC Name3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC)CCC(=O)O)cc1OC
InChIInChI=1S/C27H43N5O5/c1-5-8-21(12-15-33)30-26-23(19(3)29-27(28)31-26)17-20-9-10-22(18-24(20)36-4)37-16-7-13-32(6-2)14-11-25(34)35/h9-10,18,21,33H,5-8,11-17H2,1-4H3,(H,34,35)(H3,28,29,30,31)/t21-/m0/s1
InChIKeyVLBOFYFPALJWKB-NRFANRHFSA-N
XLogP3.50
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid?
The IUPAC name of 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid (CID 72549038) is 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC)CCC(=O)O)cc1OC.
What is the InChIKey of 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid?
The InChIKey is VLBOFYFPALJWKB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H43N5O5/c1-5-8-21(12-15-33)30-26-23(19(3)29-27(28)31-26)17-20-9-10-22(18-24(20)36-4)37-16-7-13-32(6-2)14-11-25(34)35/h9-10,18,21,33H,5-8,11-17H2,1-4H3,(H,34,35)(H3,28,29,30,31)/t21-/m0/s1.
What are the key properties of 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid?
3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid has a molecular weight of 517.67 g/mol, XLogP of 3.50, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]propanoic acid is sourced from PubChem (CID 72549038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).