(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H43N3O7S — CID 58176848

About (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176848) has the molecular formula C37H43N3O7S and a molecular weight of 673.83 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176848
• Molecular Formula: C37H43N3O7S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.28
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6o5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1
• InChI: InChI=1S/C37H43N3O7S/c1-36(18-19-36)48(44,45)39-34(43)37-22-27(37)15-9-4-2-3-8-14-26(20-25-12-6-5-7-13-25)33(42)40-24-28(21-30(40)31(41)23-37)46-35-38-29-16-10-11-17-32(29)47-35/h5-7,9-13,15-17,26-28,30H,2-4,8,14,18-24H2,1H3,(H,39,43)/b15-9-/t26-,27+,28-,30+,37-/m1/s1
• InChIKey: CAAQUNMBDQGMMK-RYOGVTSXSA-N
• XLogP: 5.52
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176848) is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6o5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is CAAQUNMBDQGMMK-RYOGVTSXSA-N. The full InChI is InChI=1S/C37H43N3O7S/c1-36(18-19-36)48(44,45)39-34(43)37-22-27(37)15-9-4-2-3-8-14-26(20-25-12-6-5-7-13-25)33(42)40-24-28(21-30(40)31(41)23-37)46-35-38-29-16-10-11-17-32(29)47-35/h5-7,9-13,15-17,26-28,30H,2-4,8,14,18-24H2,1H3,(H,39,43)/b15-9-/t26-,27+,28-,30+,37-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 673.83 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).