methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H55N7O10S — CID 138756233

About methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 138756233) has the molecular formula C40H55N7O10S and a molecular weight of 825.99 g/mol. Its IUPAC name is methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138756233
• Molecular Formula: C40H55N7O10S
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.37
• IUPAC Name: methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C)CN2C1=O)C(C)(C)C
• InChI: InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1
• InChIKey: KNHVGXZTFPBTRE-VQPXEURISA-N
• XLogP: 2.94
• TPSA: 224.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 138756233) is methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C)CN2C1=O)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KNHVGXZTFPBTRE-VQPXEURISA-N. The full InChI is InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1.

What are the key properties of methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 825.99 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138756233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).