[(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate

C28H32N2O7 — CID 142339386

IUPAC[(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C[C@@H](C)CC)cc1OC
InChIInChI=1S/C28H32N2O7/c1-5-17(3)11-25(32)36-16-37-28(34)26-21(9-10-23(30-26)27(33)29-14-18-7-8-18)22-13-24(35-4)19(6-2)12-20(22)15-31/h6,9-10,12-13,15,17-18H,2,5,7-8,11,14,16H2,1,3-4H3,(H,29,33)/t17-/m0/s1
InChIKeyGYJUCRLGCRCFER-KRWDZBQOSA-N
MW508.57 g/mol
LogP4.45
Rot. Bonds13

About [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate

[(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 142339386) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
PubChem CID142339386
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name[(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C[C@@H](C)CC)cc1OC
InChIInChI=1S/C28H32N2O7/c1-5-17(3)11-25(32)36-16-37-28(34)26-21(9-10-23(30-26)27(33)29-14-18-7-8-18)22-13-24(35-4)19(6-2)12-20(22)15-31/h6,9-10,12-13,15,17-18H,2,5,7-8,11,14,16H2,1,3-4H3,(H,29,33)/t17-/m0/s1
InChIKeyGYJUCRLGCRCFER-KRWDZBQOSA-N
XLogP4.45
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
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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Related Compounds

2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 142339456
1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
CID 142339439
2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
CID 142339591
[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
CID 159195658
methyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-5-methoxy-2-methylphenyl)pyridine-2-carboxylate
CID 167243253
2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 155070301
2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 156546566
2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 134479996
2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane
CID 142339401
(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 158088013
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339303
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate (CID 142339386) is [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate is C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C[C@@H](C)CC)cc1OC.
What is the InChIKey of [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
The InChIKey is GYJUCRLGCRCFER-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-5-17(3)11-25(32)36-16-37-28(34)26-21(9-10-23(30-26)27(33)29-14-18-7-8-18)22-13-24(35-4)19(6-2)12-20(22)15-31/h6,9-10,12-13,15,17-18H,2,5,7-8,11,14,16H2,1,3-4H3,(H,29,33)/t17-/m0/s1.
What are the key properties of [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
[(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 142339386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).