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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide

C48H53N3O9 — CID 171157961

About 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide

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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide (PubChem CID 171157961) has the molecular formula C48H53N3O9 and a molecular weight of 815.96 g/mol. Its IUPAC name is 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide
• PubChem CID: 171157961
• Molecular Formula: C48H53N3O9
• Molecular Weight: 815.96 g/mol
• Exact Mass: 815.38
• IUPAC Name: 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide
• SMILES: COc1ccc(C(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C48H53N3O9/c1-30-11-9-16-36(52)15-8-4-7-14-34-25-41(53)45(46(56)44(34)48(58)60-30)38(33-19-21-37(59-2)22-20-33)26-42(54)49-39(24-31-12-5-3-6-13-31)47(57)50-27-32-23-35(29-50)40-17-10-18-43(55)51(40)28-32/h3,5-7,10,12-14,17-22,25,30,32,35,38-39,53,56H,4,8-9,11,15-16,23-24,26-29H2,1-2H3,(H,49,54)/t30-,32?,35?,38?,39-/m0/s1
• InChIKey: CLXTWNLTWKMMPN-HXRNTIGASA-N
• XLogP: 6.65
• TPSA: 164.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.96
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide?

The IUPAC name of 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide (CID 171157961) is 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide.

What is the SMILES notation for 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide is COc1ccc(C(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1.

What is the InChIKey of 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide?

The InChIKey is CLXTWNLTWKMMPN-HXRNTIGASA-N. The full InChI is InChI=1S/C48H53N3O9/c1-30-11-9-16-36(52)15-8-4-7-14-34-25-41(53)45(46(56)44(34)48(58)60-30)38(33-19-21-37(59-2)22-20-33)26-42(54)49-39(24-31-12-5-3-6-13-31)47(57)50-27-32-23-35(29-50)40-17-10-18-43(55)51(40)28-32/h3,5-7,10,12-14,17-22,25,30,32,35,38-39,53,56H,4,8-9,11,15-16,23-24,26-29H2,1-2H3,(H,49,54)/t30-,32?,35?,38?,39-/m0/s1.

What are the key properties of 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide?

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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide has a molecular weight of 815.96 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N-[(2S)-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 171157961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).