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

C39H40ClN5O7S2 — CID 42640215

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

(1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 42640215) has the molecular formula C39H40ClN5O7S2 and a molecular weight of 790.36 g/mol. Its IUPAC name is (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 42640215
• Molecular Formula: C39H40ClN5O7S2
• Molecular Weight: 790.36 g/mol
• Exact Mass: 789.21
• IUPAC Name: (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-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)c1sccc1Cl
• InChI: InChI=1S/C39H40ClN5O7S2/c40-30-18-19-53-34(30)36(47)41-31-15-5-3-1-2-4-10-23-21-39(23,38(49)44-54(50,51)25-16-17-25)42-35(46)32-20-24(22-45(32)37(31)48)52-43-33-28-13-8-6-11-26(28)27-12-7-9-14-29(27)33/h4,6-14,18-19,23-25,31-32H,1-3,5,15-17,20-22H2,(H,41,47)(H,42,46)(H,44,49)/b10-4-/t23?,24-,31+,32+,39?/m1/s1
• InChIKey: RAGPEYRKXAXENS-ZYLHWUODSA-N
• XLogP: 4.92
• TPSA: 163.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.36
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
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)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 42640215) is (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-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)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-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)c1sccc1Cl.

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

The InChIKey is RAGPEYRKXAXENS-ZYLHWUODSA-N. The full InChI is InChI=1S/C39H40ClN5O7S2/c40-30-18-19-53-34(30)36(47)41-31-15-5-3-1-2-4-10-23-21-39(23,38(49)44-54(50,51)25-16-17-25)42-35(46)32-20-24(22-45(32)37(31)48)52-43-33-28-13-8-6-11-26(28)27-12-7-9-14-29(27)33/h4,6-14,18-19,23-25,31-32H,1-3,5,15-17,20-22H2,(H,41,47)(H,42,46)(H,44,49)/b10-4-/t23?,24-,31+,32+,39?/m1/s1.

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

(1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 790.36 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 42640215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).