(1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride

C84H105Cl3N10O18S2 — CID 159649462

About (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride

(1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride (PubChem CID 159649462) has the molecular formula C84H105Cl3N10O18S2 and a molecular weight of 1713.31 g/mol. Its IUPAC name is (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride
• PubChem CID: 159649462
• Molecular Formula: C84H105Cl3N10O18S2
• Molecular Weight: 1713.31 g/mol
• Exact Mass: 1710.61
• IUPAC Name: (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCC[C@H](N)C(=O)N4C3)cc(-c3ccccc3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.Cl.Cl.O=C(Cl)OC1CCCC1
• InChI: InChI=1S/C42H51N5O9S.C36H43N5O7S.C6H9ClO2.2ClH/c1-54-29-17-20-32-35(21-29)43-34(26-11-5-4-6-12-26)23-37(32)55-30-22-36-38(48)45-42(40(50)46-57(52,53)31-18-19-31)24-27(42)13-7-2-3-8-16-33(39(49)47(36)25-30)44-41(51)56-28-14-9-10-15-28;1-47-24-13-16-27-30(17-24)38-29(22-9-5-4-6-10-22)19-32(27)48-25-18-31-33(42)39-36(35(44)40-49(45,46)26-14-15-26)20-23(36)11-7-2-3-8-12-28(37)34(43)41(31)21-25;7-6(8)9-5-3-1-2-4-5;;/h4-6,11-12,17,20-21,23,27-28,30-31,33,36H,2-3,7-10,13-16,18-19,22,24-25H2,1H3,(H,44,51)(H,45,48)(H,46,50);4-6,9-10,13,16-17,19,23,25-26,28,31H,2-3,7-8,11-12,14-15,18,20-21,37H2,1H3,(H,39,42)(H,40,44);5H,1-4H2;2*1H/t27?,30-,33+,36+,42-;23?,25-,28+,31+,36-;;;/m11.../s1
• InChIKey: MKOWHUGVJTXCIT-TXLIRFHOSA-N
• XLogP: 11.71
• TPSA: 378.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.31
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride?

The IUPAC name of (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride (CID 159649462) is (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride.

What is the SMILES notation for (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride?

The canonical SMILES for (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCC[C@H](N)C(=O)N4C3)cc(-c3ccccc3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.Cl.Cl.O=C(Cl)OC1CCCC1.

What is the InChIKey of (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride?

The InChIKey is MKOWHUGVJTXCIT-TXLIRFHOSA-N. The full InChI is InChI=1S/C42H51N5O9S.C36H43N5O7S.C6H9ClO2.2ClH/c1-54-29-17-20-32-35(21-29)43-34(26-11-5-4-6-12-26)23-37(32)55-30-22-36-38(48)45-42(40(50)46-57(52,53)31-18-19-31)24-27(42)13-7-2-3-8-16-33(39(49)47(36)25-30)44-41(51)56-28-14-9-10-15-28;1-47-24-13-16-27-30(17-24)38-29(22-9-5-4-6-10-22)19-32(27)48-25-18-31-33(42)39-36(35(44)40-49(45,46)26-14-15-26)20-23(36)11-7-2-3-8-12-28(37)34(43)41(31)21-25;7-6(8)9-5-3-1-2-4-5;;/h4-6,11-12,17,20-21,23,27-28,30-31,33,36H,2-3,7-10,13-16,18-19,22,24-25H2,1H3,(H,44,51)(H,45,48)(H,46,50);4-6,9-10,13,16-17,19,23,25-26,28,31H,2-3,7-8,11-12,14-15,18,20-21,37H2,1H3,(H,39,42)(H,40,44);5H,1-4H2;2*1H/t27?,30-,33+,36+,42-;23?,25-,28+,31+,36-;;;/m11.../s1.

What are the key properties of (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride?

(1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride has a molecular weight of 1713.31 g/mol, XLogP of 11.71, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,13S,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide;cyclopentyl carbonochloridate;cyclopentyl N-[(1S,4R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-13-yl]carbamate;dihydrochloride is sourced from PubChem (CID 159649462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).