N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide

C39H42N6O7S2 — CID 42640394

About N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 42640394) has the molecular formula C39H42N6O7S2 and a molecular weight of 770.93 g/mol. Its IUPAC name is N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 42640394
• Molecular Formula: C39H42N6O7S2
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.26
• IUPAC Name: N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1ncc(C(=O)N[C@H]2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](ON=C4c5ccccc5-c5ccccc54)CN3C2=O)s1
• InChI: InChI=1S/C39H42N6O7S2/c1-23-40-21-33(53-23)36(47)41-31-16-6-4-2-3-5-11-24-20-39(24,38(49)44-54(50,51)26-17-18-26)42-35(46)32-19-25(22-45(32)37(31)48)52-43-34-29-14-9-7-12-27(29)28-13-8-10-15-30(28)34/h5,7-15,21,24-26,31-32H,2-4,6,16-20,22H2,1H3,(H,41,47)(H,42,46)(H,44,49)/b11-5-/t24?,25-,31+,32+,39?/m1/s1
• InChIKey: ZATZRDRXWOFLQZ-SCDLPHDFSA-N
• XLogP: 3.97
• TPSA: 176.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 42640394) is N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@H]2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](ON=C4c5ccccc5-c5ccccc54)CN3C2=O)s1.

What is the InChIKey of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is ZATZRDRXWOFLQZ-SCDLPHDFSA-N. The full InChI is InChI=1S/C39H42N6O7S2/c1-23-40-21-33(53-23)36(47)41-31-16-6-4-2-3-5-11-24-20-39(24,38(49)44-54(50,51)26-17-18-26)42-35(46)32-19-25(22-45(32)37(31)48)52-43-34-29-14-9-7-12-27(29)28-13-8-10-15-30(28)34/h5,7-15,21,24-26,31-32H,2-4,6,16-20,22H2,1H3,(H,41,47)(H,42,46)(H,44,49)/b11-5-/t24?,25-,31+,32+,39?/m1/s1.

What are the key properties of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide?

N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 770.93 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42640394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).