4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide

C37H41N3O9 — CID 171141125

About 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide

4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide (PubChem CID 171141125) has the molecular formula C37H41N3O9 and a molecular weight of 671.75 g/mol. Its IUPAC name is 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide
• PubChem CID: 171141125
• Molecular Formula: C37H41N3O9
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.28
• IUPAC Name: 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide
• SMILES: COc1ccc(C(CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C37H41N3O9/c1-22-7-6-10-27(41)9-5-3-4-8-25-19-30(42)34(35(45)33(25)37(47)49-22)29(23-13-17-28(48-2)18-14-23)20-31(43)39-21-32(44)40-26-15-11-24(12-16-26)36(38)46/h4,8,11-19,22,29,42,45H,3,5-7,9-10,20-21H2,1-2H3,(H2,38,46)(H,39,43)(H,40,44)/t22-,29?/m0/s1
• InChIKey: OJYUOKXDBFCSNP-RBQQCVMASA-N
• XLogP: 4.96
• TPSA: 194.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide?

The IUPAC name of 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide (CID 171141125) is 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide.

What is the SMILES notation for 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide?

The canonical SMILES for 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide is COc1ccc(C(CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1.

What is the InChIKey of 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide?

The InChIKey is OJYUOKXDBFCSNP-RBQQCVMASA-N. The full InChI is InChI=1S/C37H41N3O9/c1-22-7-6-10-27(41)9-5-3-4-8-25-19-30(42)34(35(45)33(25)37(47)49-22)29(23-13-17-28(48-2)18-14-23)20-31(43)39-21-32(44)40-26-15-11-24(12-16-26)36(38)46/h4,8,11-19,22,29,42,45H,3,5-7,9-10,20-21H2,1-2H3,(H2,38,46)(H,39,43)(H,40,44)/t22-,29?/m0/s1.

What are the key properties of 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide?

4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide has a molecular weight of 671.75 g/mol, XLogP of 4.96, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 171141125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).