benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

C47H58N7O6PS2 — CID 88952415

About benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (PubChem CID 88952415) has the molecular formula C47H58N7O6PS2 and a molecular weight of 912.13 g/mol. Its IUPAC name is benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
• PubChem CID: 88952415
• Molecular Formula: C47H58N7O6PS2
• Molecular Weight: 912.13 g/mol
• Exact Mass: 911.36
• IUPAC Name: benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5/C=C\CCCCC[C@H](Nc5nc(C(C)(C)C)cs5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C47H58N7O6PS2/c1-29(2)48-44-51-38(27-62-44)37-23-40(34-20-19-32(59-6)21-36(34)49-37)60-33-22-39-42(55)53-47(61(57,58)26-30-15-11-10-12-16-30)24-31(47)17-13-8-7-9-14-18-35(43(56)54(39)25-33)50-45-52-41(28-63-45)46(3,4)5/h10-13,15-17,19-21,23,27-29,31,33,35,39H,7-9,14,18,22,24-26H2,1-6H3,(H,48,51)(H,50,52)(H,53,55)(H,57,58)/b17-13-/t31-,33-,35+,39+,47+/m1/s1
• InChIKey: YUZHGRJEFVNQMD-BWWVOXQUSA-N
• XLogP: 9.59
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.13
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

The IUPAC name of benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (CID 88952415) is benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.

What is the SMILES notation for benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

The canonical SMILES for benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5/C=C\CCCCC[C@H](Nc5nc(C(C)(C)C)cs5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

The InChIKey is YUZHGRJEFVNQMD-BWWVOXQUSA-N. The full InChI is InChI=1S/C47H58N7O6PS2/c1-29(2)48-44-51-38(27-62-44)37-23-40(34-20-19-32(59-6)21-36(34)49-37)60-33-22-39-42(55)53-47(61(57,58)26-30-15-11-10-12-16-30)24-31(47)17-13-8-7-9-14-18-35(43(56)54(39)25-33)50-45-52-41(28-63-45)46(3,4)5/h10-13,15-17,19-21,23,27-29,31,33,35,39H,7-9,14,18,22,24-26H2,1-6H3,(H,48,51)(H,50,52)(H,53,55)(H,57,58)/b17-13-/t31-,33-,35+,39+,47+/m1/s1.

What are the key properties of benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid has a molecular weight of 912.13 g/mol, XLogP of 9.59, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,4S,6S,7Z,14S,18R)-14-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is sourced from PubChem (CID 88952415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).