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

C38H44N4O7S2 — CID 123442842

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

(1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123442842) has the molecular formula C38H44N4O7S2 and a molecular weight of 732.93 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123442842
• Molecular Formula: C38H44N4O7S2
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.27
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(=O)N(Cc1ccccc1)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4s3)CN2C1=O
• InChI: InChI=1S/C38H44N4O7S2/c1-25(43)41(23-26-12-6-5-7-13-26)31-16-9-4-2-3-8-14-27-21-38(27,36(46)40-51(47,48)29-18-19-29)22-33(44)32-20-28(24-42(32)35(31)45)49-37-39-30-15-10-11-17-34(30)50-37/h5-8,10-15,17,27-29,31-32H,2-4,9,16,18-24H2,1H3,(H,40,46)/b14-8-/t27-,28-,31+,32+,38-/m1/s1
• InChIKey: DTQUYVDIOAKTRR-JJTFTMMISA-N
• XLogP: 5.16
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123442842) is (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-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-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(=O)N(Cc1ccccc1)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4s3)CN2C1=O.

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

The InChIKey is DTQUYVDIOAKTRR-JJTFTMMISA-N. The full InChI is InChI=1S/C38H44N4O7S2/c1-25(43)41(23-26-12-6-5-7-13-26)31-16-9-4-2-3-8-14-27-21-38(27,36(46)40-51(47,48)29-18-19-29)22-33(44)32-20-28(24-42(32)35(31)45)49-37-39-30-15-10-11-17-34(30)50-37/h5-8,10-15,17,27-29,31-32H,2-4,9,16,18-24H2,1H3,(H,40,46)/b14-8-/t27-,28-,31+,32+,38-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 732.93 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-[acetyl(benzyl)amino]-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123442842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).