[1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C38H51N7O10S — CID 146443200

About [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 146443200) has the molecular formula C38H51N7O10S and a molecular weight of 797.93 g/mol. Its IUPAC name is [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146443200
• Molecular Formula: C38H51N7O10S
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.34
• IUPAC Name: [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(NC(=O)O)C(C)C)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C38H51N7O10S/c1-21(2)30(42-36(50)51)32(47)40-27-12-10-8-6-7-9-11-23-19-38(23,35(49)44-56(52,53)37(4)15-16-37)43-31(46)29-18-25(20-45(29)34(27)48)55-33-22(3)39-26-14-13-24(54-5)17-28(26)41-33/h9,11,13-14,17,21,23,25,27,29-30,42H,6-8,10,12,15-16,18-20H2,1-5H3,(H,40,47)(H,43,46)(H,44,49)(H,50,51)/b11-9-/t23-,25-,27+,29+,30?,38-/m1/s1
• InChIKey: IZQKARKLWZGTMZ-ATCGBVHKSA-N
• XLogP: 2.47
• TPSA: 235.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 146443200) is [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(NC(=O)O)C(C)C)C(=O)N4C3)nc2c1.

What is the InChIKey of [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is IZQKARKLWZGTMZ-ATCGBVHKSA-N. The full InChI is InChI=1S/C38H51N7O10S/c1-21(2)30(42-36(50)51)32(47)40-27-12-10-8-6-7-9-11-23-19-38(23,35(49)44-56(52,53)37(4)15-16-37)43-31(46)29-18-25(20-45(29)34(27)48)55-33-22(3)39-26-14-13-24(54-5)17-28(26)41-33/h9,11,13-14,17,21,23,25,27,29-30,42H,6-8,10,12,15-16,18-20H2,1-5H3,(H,40,47)(H,43,46)(H,44,49)(H,50,51)/b11-9-/t23-,25-,27+,29+,30?,38-/m1/s1.

What are the key properties of [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 797.93 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146443200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).