(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide

C74H86Cl2N6O13S4 — CID 158119053

About (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide

(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide (PubChem CID 158119053) has the molecular formula C74H86Cl2N6O13S4 and a molecular weight of 1466.70 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide
• PubChem CID: 158119053
• Molecular Formula: C74H86Cl2N6O13S4
• Molecular Weight: 1466.70 g/mol
• Exact Mass: 1464.45
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccc(Cl)cc6s5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.CC1(S(N)(=O)=O)CC1.O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(Cl)cc4s3)C[C@@H]12
• InChI: InChI=1S/C37H42ClN3O6S2.C33H35ClN2O5S.C4H9NO2S/c1-36(16-17-36)49(45,46)40-34(44)37-21-26(37)13-9-4-2-3-8-12-25(18-24-10-6-5-7-11-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-15-14-27(38)19-32(29)48-35;34-24-13-14-26-29(16-24)42-32(35-26)41-25-17-27-28(37)19-33(31(39)40)18-23(33)12-8-3-1-2-7-11-22(30(38)36(27)20-25)15-21-9-5-4-6-10-21;1-4(2-3-4)8(5,6)7/h5-7,9-11,13-15,19,25-26,28,30H,2-4,8,12,16-18,20-23H2,1H3,(H,40,44);4-6,8-10,12-14,16,22-23,25,27H,1-3,7,11,15,17-20H2,(H,39,40);2-3H2,1H3,(H2,5,6,7)/b13-9-;12-8-;/t25-,26-,28-,30+,37-;22-,23-,25-,27+,33-;/m11./s1
• InChIKey: FRJNJXAIANHTTG-UXYOFCGMSA-N
• XLogP: 13.20
• TPSA: 279.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.70
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide (CID 158119053) is (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccc(Cl)cc6s5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.CC1(S(N)(=O)=O)CC1.O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(Cl)cc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide?

The InChIKey is FRJNJXAIANHTTG-UXYOFCGMSA-N. The full InChI is InChI=1S/C37H42ClN3O6S2.C33H35ClN2O5S.C4H9NO2S/c1-36(16-17-36)49(45,46)40-34(44)37-21-26(37)13-9-4-2-3-8-12-25(18-24-10-6-5-7-11-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-15-14-27(38)19-32(29)48-35;34-24-13-14-26-29(16-24)42-32(35-26)41-25-17-27-28(37)19-33(31(39)40)18-23(33)12-8-3-1-2-7-11-22(30(38)36(27)20-25)15-21-9-5-4-6-10-21;1-4(2-3-4)8(5,6)7/h5-7,9-11,13-15,19,25-26,28,30H,2-4,8,12,16-18,20-23H2,1H3,(H,40,44);4-6,8-10,12-14,16,22-23,25,27H,1-3,7,11,15,17-20H2,(H,39,40);2-3H2,1H3,(H2,5,6,7)/b13-9-;12-8-;/t25-,26-,28-,30+,37-;22-,23-,25-,27+,33-;/m11./s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide?

(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide has a molecular weight of 1466.70 g/mol, XLogP of 13.20, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 158119053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).