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

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

(1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58212990) has the molecular formula C49H59N5O7S and a molecular weight of 862.11 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-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,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	58212990
Molecular Formula	C49H59N5O7S
Molecular Weight	862.11 g/mol
Exact Mass	861.41
IUPAC Name	(1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-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](Nc4ccccc4)C(=O)N3C2)nc2c(C(=O)CCCc3ccccc3)cccc21
InChI	InChI=1S/C49H59N5O7S/c1-33(2)54-40-25-16-23-38(42(55)26-15-19-34-17-9-7-10-18-34)44(40)51-47(54)61-37-29-41-43(56)31-49(46(58)52-62(59,60)48(3)27-28-48)30-35(49)20-11-5-4-6-14-24-39(45(57)53(41)32-37)50-36-21-12-8-13-22-36/h7-13,16-18,20-23,25,33,35,37,39,41,50H,4-6,14-15,19,24,26-32H2,1-3H3,(H,52,58)/b20-11-/t35-,37+,39-,41-,49+/m0/s1
InChIKey	VFMLBVNZOCHSFX-UKGCROAISA-N
XLogP	8.14
TPSA	156.77 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.11
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-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,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58212990) is (1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-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,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-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,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-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](Nc4ccccc4)C(=O)N3C2)nc2c(C(=O)CCCc3ccccc3)cccc21.

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

The InChIKey is VFMLBVNZOCHSFX-UKGCROAISA-N. The full InChI is InChI=1S/C49H59N5O7S/c1-33(2)54-40-25-16-23-38(42(55)26-15-19-34-17-9-7-10-18-34)44(40)51-47(54)61-37-29-41-43(56)31-49(46(58)52-62(59,60)48(3)27-28-48)30-35(49)20-11-5-4-6-14-24-39(45(57)53(41)32-37)50-36-21-12-8-13-22-36/h7-13,16-18,20-23,25,33,35,37,39,41,50H,4-6,14-15,19,24,26-32H2,1-3H3,(H,52,58)/b20-11-/t35-,37+,39-,41-,49+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 862.11 g/mol, XLogP of 8.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[4-(4-phenylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58212990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).