(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide

C69H80F2N10O13S4 — CID 157205982

About (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide

(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide (PubChem CID 157205982) has the molecular formula C69H80F2N10O13S4 and a molecular weight of 1423.72 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
• PubChem CID: 157205982
• Molecular Formula: C69H80F2N10O13S4
• Molecular Weight: 1423.72 g/mol
• Exact Mass: 1422.48
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
• SMILES: CC1(S(N)(=O)=O)CC1.O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2ccc(F)cc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.O=C1N[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2ccc(F)cc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12
• InChI: InChI=1S/C34H38FN5O6S2.C31H33FN4O5S.C4H9NO2S/c35-22-12-14-23(15-13-22)36-27-10-5-3-1-2-4-8-21-19-34(21,32(43)39-48(44,45)25-16-17-25)38-30(41)28-18-24(20-40(28)31(27)42)46-33-37-26-9-6-7-11-29(26)47-33;32-20-12-14-21(15-13-20)33-24-10-5-3-1-2-4-8-19-17-31(19,29(39)40)35-27(37)25-16-22(18-36(25)28(24)38)41-30-34-23-9-6-7-11-26(23)42-30;1-4(2-3-4)8(5,6)7/h4,6-9,11-15,21,24-25,27-28,36H,1-3,5,10,16-20H2,(H,38,41)(H,39,43);4,6-9,11-15,19,22,24-25,33H,1-3,5,10,16-18H2,(H,35,37)(H,39,40);2-3H2,1H3,(H2,5,6,7)/b2*8-4-;/t21-,24-,27+,28+,34-;19-,22-,24+,25+,31-;/m11./s1
• InChIKey: ARJCDXNMQOMAMS-XKPKBJKYSA-N
• XLogP: 8.84
• TPSA: 327.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.72
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide (CID 157205982) is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide is CC1(S(N)(=O)=O)CC1.O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2ccc(F)cc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.O=C1N[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2ccc(F)cc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide?

The InChIKey is ARJCDXNMQOMAMS-XKPKBJKYSA-N. The full InChI is InChI=1S/C34H38FN5O6S2.C31H33FN4O5S.C4H9NO2S/c35-22-12-14-23(15-13-22)36-27-10-5-3-1-2-4-8-21-19-34(21,32(43)39-48(44,45)25-16-17-25)38-30(41)28-18-24(20-40(28)31(27)42)46-33-37-26-9-6-7-11-29(26)47-33;32-20-12-14-21(15-13-20)33-24-10-5-3-1-2-4-8-19-17-31(19,29(39)40)35-27(37)25-16-22(18-36(25)28(24)38)41-30-34-23-9-6-7-11-26(23)42-30;1-4(2-3-4)8(5,6)7/h4,6-9,11-15,21,24-25,27-28,36H,1-3,5,10,16-20H2,(H,38,41)(H,39,43);4,6-9,11-15,19,22,24-25,33H,1-3,5,10,16-18H2,(H,35,37)(H,39,40);2-3H2,1H3,(H2,5,6,7)/b2*8-4-;/t21-,24-,27+,28+,34-;19-,22-,24+,25+,31-;/m11./s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide?

(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide has a molecular weight of 1423.72 g/mol, XLogP of 8.84, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 157205982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).