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

C78H88N10O13S4 — CID 162182357

About (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide (PubChem CID 162182357) has the molecular formula C78H88N10O13S4 and a molecular weight of 1501.89 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
• PubChem CID: 162182357
• Molecular Formula: C78H88N10O13S4
• Molecular Weight: 1501.89 g/mol
• Exact Mass: 1500.54
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](Nc2ccc4ccccc4c2)C(=O)N2C[C@H](Oc4nc5ccccc5s4)C[C@H]2C(=O)N3)CC1.CC1(S(N)(=O)=O)CC1.O=C1N[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2ccc3ccccc3c2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12
• InChI: InChI=1S/C39H43N5O6S2.C35H36N4O5S.C4H9NO2S/c1-38(19-20-38)52(48,49)43-36(47)39-23-27(39)13-5-3-2-4-6-15-31(40-28-18-17-25-11-7-8-12-26(25)21-28)35(46)44-24-29(22-32(44)34(45)42-39)50-37-41-30-14-9-10-16-33(30)51-37;40-31-29-19-26(44-34-37-27-13-8-9-15-30(27)45-34)21-39(29)32(41)28(36-25-17-16-22-10-6-7-11-23(22)18-25)14-5-3-1-2-4-12-24-20-35(24,38-31)33(42)43;1-4(2-3-4)8(5,6)7/h5,7-14,16-18,21,27,29,31-32,40H,2-4,6,15,19-20,22-24H2,1H3,(H,42,45)(H,43,47);4,6-13,15-18,24,26,28-29,36H,1-3,5,14,19-21H2,(H,38,40)(H,42,43);2-3H2,1H3,(H2,5,6,7)/b13-5-;12-4-;/t27-,29-,31+,32+,39-;24-,26-,28+,29+,35-;/m11./s1
• InChIKey: ZPEVUZYWRVAPPD-SCNAHHRDSA-N
• XLogP: 11.26
• TPSA: 327.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1501.89
LogP ≤ 5	11.26
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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide (CID 162182357) is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](Nc2ccc4ccccc4c2)C(=O)N2C[C@H](Oc4nc5ccccc5s4)C[C@H]2C(=O)N3)CC1.CC1(S(N)(=O)=O)CC1.O=C1N[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Nc2ccc3ccccc3c2)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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;1-methylcyclopropane-1-sulfonamide?

The InChIKey is ZPEVUZYWRVAPPD-SCNAHHRDSA-N. The full InChI is InChI=1S/C39H43N5O6S2.C35H36N4O5S.C4H9NO2S/c1-38(19-20-38)52(48,49)43-36(47)39-23-27(39)13-5-3-2-4-6-15-31(40-28-18-17-25-11-7-8-12-26(25)21-28)35(46)44-24-29(22-32(44)34(45)42-39)50-37-41-30-14-9-10-16-33(30)51-37;40-31-29-19-26(44-34-37-27-13-8-9-15-30(27)45-34)21-39(29)32(41)28(36-25-17-16-22-10-6-7-11-23(22)18-25)14-5-3-1-2-4-12-24-20-35(24,38-31)33(42)43;1-4(2-3-4)8(5,6)7/h5,7-14,16-18,21,27,29,31-32,40H,2-4,6,15,19-20,22-24H2,1H3,(H,42,45)(H,43,47);4,6-13,15-18,24,26,28-29,36H,1-3,5,14,19-21H2,(H,38,40)(H,42,43);2-3H2,1H3,(H2,5,6,7)/b13-5-;12-4-;/t27-,29-,31+,32+,39-;24-,26-,28+,29+,35-;/m11./s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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 1501.89 g/mol, XLogP of 11.26, 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-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-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 162182357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).