[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate

C29H30F2N4O5 — CID 155434225

About [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate

[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate (PubChem CID 155434225) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate
• PubChem CID: 155434225
• Molecular Formula: C29H30F2N4O5
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.22
• IUPAC Name: [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
• InChI: InChI=1S/C29H30F2N4O5/c1-16(2)24(32)29(38)40-15-39-27-21(36)14-33-35-25(20-12-7-13-34(20)28(37)26(27)35)22(17-8-4-3-5-9-17)18-10-6-11-19(30)23(18)31/h3-6,8-11,14,16,20,22,24-25H,7,12-13,15,32H2,1-2H3/t20-,22?,24?,25-/m1/s1
• InChIKey: CCRRLEREWKQAES-JCNAJNKASA-N
• XLogP: 3.38
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate?

The IUPAC name of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate (CID 155434225) is [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate?

The canonical SMILES for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1ccccc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.

What is the InChIKey of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate?

The InChIKey is CCRRLEREWKQAES-JCNAJNKASA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-16(2)24(32)29(38)40-15-39-27-21(36)14-33-35-25(20-12-7-13-34(20)28(37)26(27)35)22(17-8-4-3-5-9-17)18-10-6-11-19(30)23(18)31/h3-6,8-11,14,16,20,22,24-25H,7,12-13,15,32H2,1-2H3/t20-,22?,24?,25-/m1/s1.

What are the key properties of [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate?

[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate has a molecular weight of 552.58 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 155434225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).