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]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C40H44N6O8S — CID 42638564

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]-3,5-dimethyl-1,2-oxazole-4-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]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 42638564) has the molecular formula C40H44N6O8S and a molecular weight of 768.89 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]-3,5-dimethyl-1,2-oxazole-4-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]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 42638564
• Molecular Formula: C40H44N6O8S
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.29
• 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1noc(C)c1C(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O
• InChI: InChI=1S/C40H44N6O8S/c1-23-34(24(2)53-43-23)37(48)41-32-17-7-5-3-4-6-12-25-21-40(25,39(50)45-55(51,52)27-18-19-27)42-36(47)33-20-26(22-46(33)38(32)49)54-44-35-30-15-10-8-13-28(30)29-14-9-11-16-31(29)35/h6,8-16,25-27,32-33H,3-5,7,17-22H2,1-2H3,(H,41,48)(H,42,47)(H,45,50)/b12-6-/t25?,26-,32+,33+,40?/m1/s1
• InChIKey: MCFVTILHMWEYRH-YKDNXFCNSA-N
• XLogP: 3.81
• TPSA: 189.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	3.81
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]-3,5-dimethyl-1,2-oxazole-4-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]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 42638564) 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]-3,5-dimethyl-1,2-oxazole-4-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]-3,5-dimethyl-1,2-oxazole-4-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]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O.

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The InChIKey is MCFVTILHMWEYRH-YKDNXFCNSA-N. The full InChI is InChI=1S/C40H44N6O8S/c1-23-34(24(2)53-43-23)37(48)41-32-17-7-5-3-4-6-12-25-21-40(25,39(50)45-55(51,52)27-18-19-27)42-36(47)33-20-26(22-46(33)38(32)49)54-44-35-30-15-10-8-13-28(30)29-14-9-11-16-31(29)35/h6,8-16,25-27,32-33H,3-5,7,17-22H2,1-2H3,(H,41,48)(H,42,47)(H,45,50)/b12-6-/t25?,26-,32+,33+,40?/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]-3,5-dimethyl-1,2-oxazole-4-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]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 768.89 g/mol, XLogP of 3.81, 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 42638564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).