(1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H42F2N8O6 — CID 91232979

About (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91232979) has the molecular formula C32H42F2N8O6 and a molecular weight of 672.73 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91232979
• Molecular Formula: C32H42F2N8O6
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.32
• IUPAC Name: (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CN(C)c1c(F)cc(-c2nnn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1F
• InChI: InChI=1S/C32H42F2N8O6/c1-31(2,3)48-30(47)35-23-12-10-8-6-7-9-11-19-16-32(19,29(45)46)36-27(43)24-15-20(17-41(24)28(23)44)42-38-26(37-39-42)18-13-21(33)25(40(4)5)22(34)14-18/h9,11,13-14,19-20,23-24H,6-8,10,12,15-17H2,1-5H3,(H,35,47)(H,36,43)(H,45,46)/t19-,20-,23+,24+,32-/m1/s1
• InChIKey: GCNXGTUBOKHYGD-BSYKTYROSA-N
• XLogP: 3.20
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91232979) is (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CN(C)c1c(F)cc(-c2nnn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1F.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is GCNXGTUBOKHYGD-BSYKTYROSA-N. The full InChI is InChI=1S/C32H42F2N8O6/c1-31(2,3)48-30(47)35-23-12-10-8-6-7-9-11-19-16-32(19,29(45)46)36-27(43)24-15-20(17-41(24)28(23)44)42-38-26(37-39-42)18-13-21(33)25(40(4)5)22(34)14-18/h9,11,13-14,19-20,23-24H,6-8,10,12,15-17H2,1-5H3,(H,35,47)(H,36,43)(H,45,46)/t19-,20-,23+,24+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 672.73 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-[5-[4-(dimethylamino)-3,5-difluorophenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).