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

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

(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123538900) has the molecular formula C40H50N4O6S and a molecular weight of 714.93 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(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,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	123538900
Molecular Formula	C40H50N4O6S
Molecular Weight	714.93 g/mol
Exact Mass	714.35
IUPAC Name	(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(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](Cc4ccccc4)C(=O)N3C2)nc2ccccc21
InChI	InChI=1S/C40H50N4O6S/c1-27(2)44-33-19-13-12-18-32(33)41-38(44)50-31-23-34-35(45)25-40(37(47)42-51(48,49)39(3)20-21-39)24-30(40)17-11-6-4-5-10-16-29(36(46)43(34)26-31)22-28-14-8-7-9-15-28/h7-9,11-15,17-19,27,29-31,34H,4-6,10,16,20-26H2,1-3H3,(H,42,47)/b17-11-/t29-,30-,31-,34+,40-/m1/s1
InChIKey	NASGDCJBSPOLNV-FWOMYHJXSA-N
XLogP	6.31
TPSA	127.67 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.93
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(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,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123538900) is (1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(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,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(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,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(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](Cc4ccccc4)C(=O)N3C2)nc2ccccc21.

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

The InChIKey is NASGDCJBSPOLNV-FWOMYHJXSA-N. The full InChI is InChI=1S/C40H50N4O6S/c1-27(2)44-33-19-13-12-18-32(33)41-38(44)50-31-23-34-35(45)25-40(37(47)42-51(48,49)39(3)20-21-39)24-30(40)17-11-6-4-5-10-16-29(36(46)43(34)26-31)22-28-14-8-7-9-15-28/h7-9,11-15,17-19,27,29-31,34H,4-6,10,16,20-26H2,1-3H3,(H,42,47)/b17-11-/t29-,30-,31-,34+,40-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 714.93 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123538900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).