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

About (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123183324) has the molecular formula C42H50N6O6S2 and a molecular weight of 799.03 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	123183324
Molecular Formula	C42H50N6O6S2
Molecular Weight	799.03 g/mol
Exact Mass	798.32
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N)C(=O)N3C2)nc2c(-c3nc(-c4ccccc4)cs3)cccc21
InChI	InChI=1S/C42H50N6O6S2/c1-26(2)48-33-18-12-16-30(37-44-32(25-55-37)27-13-8-7-9-14-27)36(33)45-40(48)54-29-21-34-35(49)23-42(39(51)46-56(52,53)41(3)19-20-41)22-28(42)15-10-5-4-6-11-17-31(43)38(50)47(34)24-29/h7-10,12-16,18,25-26,28-29,31,34H,4-6,11,17,19-24,43H2,1-3H3,(H,46,51)/b15-10-/t28-,29-,31+,34+,42-/m1/s1
InChIKey	MTWSVRFKOVNTQJ-AZLNYBEBSA-N
XLogP	6.57
TPSA	166.58 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123183324) is (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N)C(=O)N3C2)nc2c(-c3nc(-c4ccccc4)cs3)cccc21.

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

The InChIKey is MTWSVRFKOVNTQJ-AZLNYBEBSA-N. The full InChI is InChI=1S/C42H50N6O6S2/c1-26(2)48-33-18-12-16-30(37-44-32(25-55-37)27-13-8-7-9-14-27)36(33)45-40(48)54-29-21-34-35(49)23-42(39(51)46-56(52,53)41(3)19-20-41)22-28(42)15-10-5-4-6-11-17-31(43)38(50)47(34)24-29/h7-10,12-16,18,25-26,28-29,31,34H,4-6,11,17,19-24,43H2,1-3H3,(H,46,51)/b15-10-/t28-,29-,31+,34+,42-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 799.03 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[4-(4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123183324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).