(1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid

C37H52N4O8 — CID 90992443

About (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid

(1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid (PubChem CID 90992443) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid
• PubChem CID: 90992443
• Molecular Formula: C37H52N4O8
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.38
• IUPAC Name: (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C(C)(C)C3)CN2C1=O
• InChI: InChI=1S/C37H52N4O8/c1-35(2,3)49-33(46)38-28-18-12-10-8-6-7-9-11-16-25-20-37(25,32(44)45)39-30(42)29-19-26(22-41(29)31(28)43)48-34(47)40-21-24-15-13-14-17-27(24)36(4,5)23-40/h11,13-17,25-26,28-29H,6-10,12,18-23H2,1-5H3,(H,38,46)(H,39,42)(H,44,45)/t25-,26-,28+,29+,37-/m1/s1
• InChIKey: IJIANWKRWQHNEC-TUVYZRDYSA-N
• XLogP: 5.04
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid (CID 90992443) is (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C(C)(C)C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid?

The InChIKey is IJIANWKRWQHNEC-TUVYZRDYSA-N. The full InChI is InChI=1S/C37H52N4O8/c1-35(2,3)49-33(46)38-28-18-12-10-8-6-7-9-11-16-25-20-37(25,32(44)45)39-30(42)29-19-26(22-41(29)31(28)43)48-34(47)40-21-24-15-13-14-17-27(24)36(4,5)23-40/h11,13-17,25-26,28-29H,6-10,12,18-23H2,1-5H3,(H,38,46)(H,39,42)(H,44,45)/t25-,26-,28+,29+,37-/m1/s1.

What are the key properties of (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid?

(1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid has a molecular weight of 680.84 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid is sourced from PubChem (CID 90992443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).