[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

C29H34N2O7 — CID 159195658

IUPAC[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1CO
InChIInChI=1S/C29H34N2O7/c1-5-17(3)18(4)28(35)37-16-38-29(36)26-23(9-10-25(31-26)27(34)30-13-19-7-8-19)24-12-21(14-32)20(6-2)11-22(24)15-33/h6,9-12,15,17-19,32H,2,5,7-8,13-14,16H2,1,3-4H3,(H,30,34)/t17-,18-/m0/s1
InChIKeyYWGLPAQDNWXETK-ROUUACIJSA-N
MW522.60 g/mol
LogP4.18
Rot. Bonds13

About [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate

[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (PubChem CID 159195658) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
PubChem CID159195658
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1CO
InChIInChI=1S/C29H34N2O7/c1-5-17(3)18(4)28(35)37-16-38-29(36)26-23(9-10-25(31-26)27(34)30-13-19-7-8-19)24-12-21(14-32)20(6-2)11-22(24)15-33/h6,9-12,15,17-19,32H,2,5,7-8,13-14,16H2,1,3-4H3,(H,30,34)/t17-,18-/m0/s1
InChIKeyYWGLPAQDNWXETK-ROUUACIJSA-N
XLogP4.18
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate (CID 159195658) is [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate is C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.
What is the InChIKey of [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is YWGLPAQDNWXETK-ROUUACIJSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-5-17(3)18(4)28(35)37-16-38-29(36)26-23(9-10-25(31-26)27(34)30-13-19-7-8-19)24-12-21(14-32)20(6-2)11-22(24)15-33/h6,9-12,15,17-19,32H,2,5,7-8,13-14,16H2,1,3-4H3,(H,30,34)/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate?
[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 159195658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).