2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid

C29H26F2N4O10 — CID 44626216

About 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid

2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid (PubChem CID 44626216) has the molecular formula C29H26F2N4O10 and a molecular weight of 628.54 g/mol. Its IUPAC name is 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid
• PubChem CID: 44626216
• Molecular Formula: C29H26F2N4O10
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.16
• IUPAC Name: 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid
• SMILES: C[C@H]1C(Cc2ccccn2)O[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(=O)O)c3C(=O)N21
• InChI: InChI=1S/C29H26F2N4O10/c1-15-21(9-18-4-2-3-7-32-18)45-22-12-34-11-19(27(39)33-10-16-5-6-17(30)8-20(16)31)25(38)26(24(34)28(40)35(15)22)43-14-44-29(41)42-13-23(36)37/h2-8,11,15,21-22H,9-10,12-14H2,1H3,(H,33,39)(H,36,37)/t15-,21?,22+/m0/s1
• InChIKey: DGAVHVYBZYNRAD-BEIQIYDQSA-N
• XLogP: 1.84
• TPSA: 175.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid?

The IUPAC name of 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid (CID 44626216) is 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid.

What is the SMILES notation for 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid?

The canonical SMILES for 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid is C[C@H]1C(Cc2ccccn2)O[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(=O)O)c3C(=O)N21.

What is the InChIKey of 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid?

The InChIKey is DGAVHVYBZYNRAD-BEIQIYDQSA-N. The full InChI is InChI=1S/C29H26F2N4O10/c1-15-21(9-18-4-2-3-7-32-18)45-22-12-34-11-19(27(39)33-10-16-5-6-17(30)8-20(16)31)25(38)26(24(34)28(40)35(15)22)43-14-44-29(41)42-13-23(36)37/h2-8,11,15,21-22H,9-10,12-14H2,1H3,(H,33,39)(H,36,37)/t15-,21?,22+/m0/s1.

What are the key properties of 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid?

2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid has a molecular weight of 628.54 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-5-(pyridin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid is sourced from PubChem (CID 44626216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).