methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate

C33H37F2N4O8PS — CID 134464708

About methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate

methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 134464708) has the molecular formula C33H37F2N4O8PS and a molecular weight of 718.72 g/mol. Its IUPAC name is methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 134464708
• Molecular Formula: C33H37F2N4O8PS
• Molecular Weight: 718.72 g/mol
• Exact Mass: 718.20
• IUPAC Name: methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CCOP(=O)(N[C@@H](CC(C)C)C(=O)OC)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C33H37F2N4O8PS/c1-5-46-48(43,36-24(16-19(2)3)33(42)44-4)47-31-25(40)12-13-38-30(31)32(41)37-14-15-45-17-27(37)39(38)29-20-10-11-23(34)28(35)22(20)18-49-26-9-7-6-8-21(26)29/h6-13,19,24,27,29H,5,14-18H2,1-4H3,(H,36,43)/t24-,27+,29-,48?/m0/s1
• InChIKey: KITYQOYWGWWSLX-PHNFNTECSA-N
• XLogP: 4.97
• TPSA: 128.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate (CID 134464708) is methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate is CCOP(=O)(N[C@@H](CC(C)C)C(=O)OC)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is KITYQOYWGWWSLX-PHNFNTECSA-N. The full InChI is InChI=1S/C33H37F2N4O8PS/c1-5-46-48(43,36-24(16-19(2)3)33(42)44-4)47-31-25(40)12-13-38-30(31)32(41)37-14-15-45-17-27(37)39(38)29-20-10-11-23(34)28(35)22(20)18-49-26-9-7-6-8-21(26)29/h6-13,19,24,27,29H,5,14-18H2,1-4H3,(H,36,43)/t24-,27+,29-,48?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate?

methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 718.72 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy-ethoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 134464708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).