[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate

C34H44N6O9S2 — CID 89180112

About [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate

[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate (PubChem CID 89180112) has the molecular formula C34H44N6O9S2 and a molecular weight of 744.89 g/mol. Its IUPAC name is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

• Compound Name: [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate
• PubChem CID: 89180112
• Molecular Formula: C34H44N6O9S2
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.26
• IUPAC Name: [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)Nc3nc4ccccc4s3)CN2C1=O
• InChI: InChI=1S/C34H44N6O9S2/c1-33(2,3)49-32(45)36-24-13-8-6-4-5-7-11-20-18-34(20,29(43)39-51(46,47)22-15-16-22)38-27(41)25-17-21(19-40(25)28(24)42)48-31(44)37-30-35-23-12-9-10-14-26(23)50-30/h7,9-12,14,20-22,24-25H,4-6,8,13,15-19H2,1-3H3,(H,36,45)(H,38,41)(H,39,43)(H,35,37,44)/b11-7-/t20-,21-,24+,25?,34-/m1/s1
• InChIKey: BHLUZUXVJGNUDG-VQKGRGOKSA-N
• XLogP: 3.71
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate?

The IUPAC name of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate (CID 89180112) is [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate.

What is the SMILES notation for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate?

The canonical SMILES for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)Nc3nc4ccccc4s3)CN2C1=O.

What is the InChIKey of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate?

The InChIKey is BHLUZUXVJGNUDG-VQKGRGOKSA-N. The full InChI is InChI=1S/C34H44N6O9S2/c1-33(2,3)49-32(45)36-24-13-8-6-4-5-7-11-20-18-34(20,29(43)39-51(46,47)22-15-16-22)38-27(41)25-17-21(19-40(25)28(24)42)48-31(44)37-30-35-23-12-9-10-14-26(23)50-30/h7,9-12,14,20-22,24-25H,4-6,8,13,15-19H2,1-3H3,(H,36,45)(H,38,41)(H,39,43)(H,35,37,44)/b11-7-/t20-,21-,24+,25?,34-/m1/s1.

What are the key properties of [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate?

[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate has a molecular weight of 744.89 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N-(1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 89180112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).