benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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

C49H61N6O7PS — CID 91015031

About benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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 91015031) has the molecular formula C49H61N6O7PS and a molecular weight of 909.10 g/mol. Its IUPAC name is benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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: 91015031
• Molecular Formula: C49H61N6O7PS
• Molecular Weight: 909.10 g/mol
• Exact Mass: 908.41
• IUPAC Name: benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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]5C=CCCCCC[C@H](NC(=O)CC5CC6CCC5C6)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H61N6O7PS/c1-30(2)50-48-53-42(29-64-48)41-25-44(38-19-18-36(61-3)23-40(38)51-41)62-37-24-43-46(57)54-49(63(59,60)28-31-12-8-7-9-13-31)26-35(49)14-10-5-4-6-11-15-39(47(58)55(43)27-37)52-45(56)22-34-21-32-16-17-33(34)20-32/h7-10,12-14,18-19,23,25,29-30,32-35,37,39,43H,4-6,11,15-17,20-22,24,26-28H2,1-3H3,(H,50,53)(H,52,56)(H,54,57)(H,59,60)/t32?,33?,34?,35-,37-,39+,43+,49+/m1/s1
• InChIKey: SQEHWJOWCUXPDR-TXRJBPKGSA-N
• XLogP: 8.67
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.10
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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 91015031) is benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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]5C=CCCCCC[C@H](NC(=O)CC5CC6CCC5C6)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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 SQEHWJOWCUXPDR-TXRJBPKGSA-N. The full InChI is InChI=1S/C49H61N6O7PS/c1-30(2)50-48-53-42(29-64-48)41-25-44(38-19-18-36(61-3)23-40(38)51-41)62-37-24-43-46(57)54-49(63(59,60)28-31-12-8-7-9-13-31)26-35(49)14-10-5-4-6-11-15-39(47(58)55(43)27-37)52-45(56)22-34-21-32-16-17-33(34)20-32/h7-10,12-14,18-19,23,25,29-30,32-35,37,39,43H,4-6,11,15-17,20-22,24,26-28H2,1-3H3,(H,50,53)(H,52,56)(H,54,57)(H,59,60)/t32?,33?,34?,35-,37-,39+,43+,49+/m1/s1.

What are the key properties of benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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 909.10 g/mol, XLogP of 8.67, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,4S,6S,14S,18R)-14-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]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 91015031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).