(1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C33H44N6O6S2 — CID 56968036

About (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 56968036) has the molecular formula C33H44N6O6S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 56968036
• Molecular Formula: C33H44N6O6S2
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.28
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)c1csc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](N)C(=O)N4C3)ccn2)n1
• InChI: InChI=1S/C33H44N6O6S2/c1-20(2)26-19-46-29(36-26)25-15-22(11-14-35-25)45-23-16-27-28(40)37-33(31(42)38-47(43,44)32(3)12-13-32)17-21(33)9-7-5-4-6-8-10-24(34)30(41)39(27)18-23/h7,9,11,14-15,19-21,23-24,27H,4-6,8,10,12-13,16-18,34H2,1-3H3,(H,37,40)(H,38,42)/b9-7-/t21-,23-,24+,27+,33-/m1/s1
• InChIKey: HXRJCWLSCYEJNP-OSCLDBIQSA-N
• XLogP: 3.40
• TPSA: 173.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 56968036) is (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)c1csc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](N)C(=O)N4C3)ccn2)n1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is HXRJCWLSCYEJNP-OSCLDBIQSA-N. The full InChI is InChI=1S/C33H44N6O6S2/c1-20(2)26-19-46-29(36-26)25-15-22(11-14-35-25)45-23-16-27-28(40)37-33(31(42)38-47(43,44)32(3)12-13-32)17-21(33)9-7-5-4-6-8-10-24(34)30(41)39(27)18-23/h7,9,11,14-15,19-21,23-24,27H,4-6,8,10,12-13,16-18,34H2,1-3H3,(H,37,40)(H,38,42)/b9-7-/t21-,23-,24+,27+,33-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 684.89 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 56968036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).