butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate

C29H32F2N4O9 — CID 70143538

About butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate

butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate (PubChem CID 70143538) has the molecular formula C29H32F2N4O9 and a molecular weight of 618.59 g/mol. Its IUPAC name is butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate.

Molecular Properties

• Compound Name: butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate
• PubChem CID: 70143538
• Molecular Formula: C29H32F2N4O9
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.21
• IUPAC Name: butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate
• SMILES: CCCCOC(=O)COC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O
• InChI: InChI=1S/C29H32F2N4O9/c1-2-3-9-41-23(36)15-42-29(40)44-16-43-26-24-28(39)35-12-19-5-4-8-34(19)22(35)14-33(24)13-20(25(26)37)27(38)32-11-17-6-7-18(30)10-21(17)31/h6-7,10,13,19,22H,2-5,8-9,11-12,14-16H2,1H3,(H,32,38)/t19-,22+/m1/s1
• InChIKey: KDTALCDDFHLFLV-KNQAVFIVSA-N
• XLogP: 2.15
• TPSA: 145.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate?

The IUPAC name of butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate (CID 70143538) is butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate.

What is the SMILES notation for butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate?

The canonical SMILES for butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate is CCCCOC(=O)COC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O.

What is the InChIKey of butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate?

The InChIKey is KDTALCDDFHLFLV-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H32F2N4O9/c1-2-3-9-41-23(36)15-42-29(40)44-16-43-26-24-28(39)35-12-19-5-4-8-34(19)22(35)14-33(24)13-20(25(26)37)27(38)32-11-17-6-7-18(30)10-21(17)31/h6-7,10,13,19,22H,2-5,8-9,11-12,14-16H2,1H3,(H,32,38)/t19-,22+/m1/s1.

What are the key properties of butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate?

butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate has a molecular weight of 618.59 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate is sourced from PubChem (CID 70143538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).