(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide

C27H28N4O7 — CID 125428816

About (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide (PubChem CID 125428816) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide
• PubChem CID: 125428816
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide
• SMILES: COCc1nc([C@H](NC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccccc2)n[nH]1
• InChI: InChI=1S/C27H28N4O7/c1-15-11-20(33)25(35)26(38-15)18(17-9-10-19(32)21(12-17)37-3)13-23(34)29-24(16-7-5-4-6-8-16)27-28-22(14-36-2)30-31-27/h4-12,18,24,32,35H,13-14H2,1-3H3,(H,29,34)(H,28,30,31)/t18-,24+/m0/s1
• InChIKey: ZRFAIUYUEIEESS-MHECFPHRSA-N
• XLogP: 3.06
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide?

The IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide (CID 125428816) is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide.

What is the SMILES notation for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide?

The canonical SMILES for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide is COCc1nc([C@H](NC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccccc2)n[nH]1.

What is the InChIKey of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide?

The InChIKey is ZRFAIUYUEIEESS-MHECFPHRSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-15-11-20(33)25(35)26(38-15)18(17-9-10-19(32)21(12-17)37-3)13-23(34)29-24(16-7-5-4-6-8-16)27-28-22(14-36-2)30-31-27/h4-12,18,24,32,35H,13-14H2,1-3H3,(H,29,34)(H,28,30,31)/t18-,24+/m0/s1.

What are the key properties of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide?

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide has a molecular weight of 520.54 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide is sourced from PubChem (CID 125428816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).