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

C38H41N7O7S — CID 42639908

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

(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 42639908) has the molecular formula C38H41N7O7S and a molecular weight of 739.86 g/mol. Its IUPAC name is (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-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-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 42639908
• Molecular Formula: C38H41N7O7S
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.28
• IUPAC Name: (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(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)c1cn[nH]c1
• InChI: InChI=1S/C38H41N7O7S/c46-34(23-20-39-40-21-23)41-31-15-5-3-1-2-4-10-24-19-38(24,37(49)44-53(50,51)26-16-17-26)42-35(47)32-18-25(22-45(32)36(31)48)52-43-33-29-13-8-6-11-27(29)28-12-7-9-14-30(28)33/h4,6-14,20-21,24-26,31-32H,1-3,5,15-19,22H2,(H,39,40)(H,41,46)(H,42,47)(H,44,49)/b10-4-/t24?,25-,31+,32+,38?/m1/s1
• InChIKey: IRLFXPCTUVWJPJ-NVBRAUMZSA-N
• XLogP: 2.93
• TPSA: 192.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-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-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 42639908) is (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-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-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-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-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(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)c1cn[nH]c1.

What is the InChIKey of (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is IRLFXPCTUVWJPJ-NVBRAUMZSA-N. The full InChI is InChI=1S/C38H41N7O7S/c46-34(23-20-39-40-21-23)41-31-15-5-3-1-2-4-10-24-19-38(24,37(49)44-53(50,51)26-16-17-26)42-35(47)32-18-25(22-45(32)36(31)48)52-43-33-29-13-8-6-11-27(29)28-12-7-9-14-30(28)33/h4,6-14,20-21,24-26,31-32H,1-3,5,15-19,22H2,(H,39,40)(H,41,46)(H,42,47)(H,44,49)/b10-4-/t24?,25-,31+,32+,38?/m1/s1.

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

(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 739.86 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 42639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).