cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C44H51N5O8S — CID 42635677

About cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 42635677) has the molecular formula C44H51N5O8S and a molecular weight of 809.99 g/mol. Its IUPAC name is cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 42635677
• Molecular Formula: C44H51N5O8S
• Molecular Weight: 809.99 g/mol
• Exact Mass: 809.35
• IUPAC Name: cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C#CCC[C@H]1[C@H](ON=C2c3ccccc3-c3ccccc32)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCCC(NC(=O)OC3CCCC3)C(=O)N21
• InChI: InChI=1S/C44H51N5O8S/c1-2-3-23-36-38(57-47-39-33-20-13-11-18-31(33)32-19-12-14-21-34(32)39)26-37-40(50)46-44(42(52)48-58(54,55)30-24-25-30)27-28(44)15-7-5-4-6-8-22-35(41(51)49(36)37)45-43(53)56-29-16-9-10-17-29/h1,7,11-15,18-21,28-30,35-38H,3-6,8-10,16-17,22-27H2,(H,45,53)(H,46,50)(H,48,52)/b15-7-/t28?,35?,36-,37?,38+,44?/m0/s1
• InChIKey: RJYLQUUUKJJAOA-VGQYYERESA-N
• XLogP: 5.23
• TPSA: 172.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	5.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 42635677) is cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C#CCC[C@H]1[C@H](ON=C2c3ccccc3-c3ccccc32)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCCC(NC(=O)OC3CCCC3)C(=O)N21.

What is the InChIKey of cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RJYLQUUUKJJAOA-VGQYYERESA-N. The full InChI is InChI=1S/C44H51N5O8S/c1-2-3-23-36-38(57-47-39-33-20-13-11-18-31(33)32-19-12-14-21-34(32)39)26-37-40(50)46-44(42(52)48-58(54,55)30-24-25-30)27-28(44)15-7-5-4-6-8-22-35(41(51)49(36)37)45-43(53)56-29-16-9-10-17-29/h1,7,11-15,18-21,28-30,35-38H,3-6,8-10,16-17,22-27H2,(H,45,53)(H,46,50)(H,48,52)/b15-7-/t28?,35?,36-,37?,38+,44?/m0/s1.

What are the key properties of cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 809.99 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 42635677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).