methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate

C30H32N4O7 — CID 100625458

About methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate

methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate (PubChem CID 100625458) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
• PubChem CID: 100625458
• Molecular Formula: C30H32N4O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
• SMILES: COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C30H32N4O7/c1-31-23-8-7-18(10-24(23)32(2)30(31)39)21(12-27(37)40-3)29-28(38)25(35)11-20(41-29)16-33-13-17-9-19(15-33)22-5-4-6-26(36)34(22)14-17/h4-8,10-11,17,19,21,38H,9,12-16H2,1-3H3/t17-,19+,21+/m1/s1
• InChIKey: NFPKQZUZCZYHKS-LMNJBCLMSA-N
• XLogP: 2.01
• TPSA: 128.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

The IUPAC name of methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate (CID 100625458) is methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate.

What is the SMILES notation for methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

The canonical SMILES for methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate is COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

The InChIKey is NFPKQZUZCZYHKS-LMNJBCLMSA-N. The full InChI is InChI=1S/C30H32N4O7/c1-31-23-8-7-18(10-24(23)32(2)30(31)39)21(12-27(37)40-3)29-28(38)25(35)11-20(41-29)16-33-13-17-9-19(15-33)22-5-4-6-26(36)34(22)14-17/h4-8,10-11,17,19,21,38H,9,12-16H2,1-3H3/t17-,19+,21+/m1/s1.

What are the key properties of methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate has a molecular weight of 560.61 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate is sourced from PubChem (CID 100625458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).