[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid

C27H35N3O9 — CID 175369329

IUPAC[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
SMILESCC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccccc1)C(C)C
InChIInChI=1S/C27H35N3O9/c1-15(2)22(39-19-10-8-7-9-11-19)18(6)38-26(33)17(5)29-24(31)21-23(36-14-37-25(32)16(3)4)20(12-13-28-21)30-27(34)35/h7-13,15-18,22H,14H2,1-6H3,(H,28,30)(H,29,31)(H,34,35)/t17-,18?,22?/m0/s1
InChIKeyCDTZWSGQQVDAMF-LYGNXSNRSA-N
MW545.59 g/mol
LogP3.86
Rot. Bonds13

About [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid

[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid (PubChem CID 175369329) has the molecular formula C27H35N3O9 and a molecular weight of 545.59 g/mol. Its IUPAC name is [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
PubChem CID175369329
Molecular FormulaC27H35N3O9
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
SMILESCC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccccc1)C(C)C
InChIInChI=1S/C27H35N3O9/c1-15(2)22(39-19-10-8-7-9-11-19)18(6)38-26(33)17(5)29-24(31)21-23(36-14-37-25(32)16(3)4)20(12-13-28-21)30-27(34)35/h7-13,15-18,22H,14H2,1-6H3,(H,28,30)(H,29,31)(H,34,35)/t17-,18?,22?/m0/s1
InChIKeyCDTZWSGQQVDAMF-LYGNXSNRSA-N
XLogP3.86
TPSA162.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
The IUPAC name of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid (CID 175369329) is [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid.
What is the SMILES notation for [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
The canonical SMILES for [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid is CC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccccc1)C(C)C.
What is the InChIKey of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
The InChIKey is CDTZWSGQQVDAMF-LYGNXSNRSA-N. The full InChI is InChI=1S/C27H35N3O9/c1-15(2)22(39-19-10-8-7-9-11-19)18(6)38-26(33)17(5)29-24(31)21-23(36-14-37-25(32)16(3)4)20(12-13-28-21)30-27(34)35/h7-13,15-18,22H,14H2,1-6H3,(H,28,30)(H,29,31)(H,34,35)/t17-,18?,22?/m0/s1.
What are the key properties of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?
[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid has a molecular weight of 545.59 g/mol, XLogP of 3.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid is sourced from PubChem (CID 175369329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).