(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C30H37ClN4O7S — CID 70215246

About (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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 70215246) has the molecular formula C30H37ClN4O7S and a molecular weight of 633.17 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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: 70215246
• Molecular Formula: C30H37ClN4O7S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.21
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(Cl)cc4s3)CN2C1=O
• InChI: InChI=1S/C30H37ClN4O7S/c1-29(2,3)42-27(40)32-21-10-8-6-4-5-7-9-17-15-30(17,26(38)39)34-24(36)22-14-19(16-35(22)25(21)37)41-28-33-20-12-11-18(31)13-23(20)43-28/h7,9,11-13,17,19,21-22H,4-6,8,10,14-16H2,1-3H3,(H,32,40)(H,34,36)(H,38,39)/b9-7-/t17-,19-,21+,22+,30-/m1/s1
• InChIKey: AJDYGVUYVUCUIS-ZJMBLSJGSA-N
• XLogP: 4.67
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70215246) is (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(Cl)cc4s3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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 AJDYGVUYVUCUIS-ZJMBLSJGSA-N. The full InChI is InChI=1S/C30H37ClN4O7S/c1-29(2,3)42-27(40)32-21-10-8-6-4-5-7-9-17-15-30(17,26(38)39)34-24(36)22-14-19(16-35(22)25(21)37)41-28-33-20-12-11-18(31)13-23(20)43-28/h7,9,11-13,17,19,21-22H,4-6,8,10,14-16H2,1-3H3,(H,32,40)(H,34,36)(H,38,39)/b9-7-/t17-,19-,21+,22+,30-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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 633.17 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-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 70215246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).