(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H43N7O7S — CID 42639250

About (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 42639250) has the molecular formula C40H43N7O7S and a molecular weight of 765.89 g/mol. Its IUPAC name is (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 42639250
• Molecular Formula: C40H43N7O7S
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.29
• IUPAC Name: (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1ncncc1C(=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/C40H43N7O7S/c1-24-32(21-41-23-42-24)36(48)43-33-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)44-37(49)34-19-26(22-47(34)38(33)50)54-45-35-30-14-9-7-12-28(30)29-13-8-10-15-31(29)35/h5,7-15,21,23,25-27,33-34H,2-4,6,16-20,22H2,1H3,(H,43,48)(H,44,49)(H,46,51)/b11-5-/t25?,26-,33+,34+,40?/m1/s1
• InChIKey: QJPVJDMRUQFKPB-JOQDPRMTSA-N
• XLogP: 3.31
• TPSA: 189.12 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	765.89
LogP ≤ 5	3.31
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 (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 42639250) is (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1ncncc1C(=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 (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is QJPVJDMRUQFKPB-JOQDPRMTSA-N. The full InChI is InChI=1S/C40H43N7O7S/c1-24-32(21-41-23-42-24)36(48)43-33-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)44-37(49)34-19-26(22-47(34)38(33)50)54-45-35-30-14-9-7-12-28(30)29-13-8-10-15-31(29)35/h5,7-15,21,23,25-27,33-34H,2-4,6,16-20,22H2,1H3,(H,43,48)(H,44,49)(H,46,51)/b11-5-/t25?,26-,33+,34+,40?/m1/s1.

What are the key properties of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 765.89 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 42639250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).