cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H52BrN5O6S — CID 147162014

About cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 147162014) has the molecular formula C41H52BrN5O6S and a molecular weight of 822.87 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 147162014
• Molecular Formula: C41H52BrN5O6S
• Molecular Weight: 822.87 g/mol
• Exact Mass: 821.28
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@@]1(C)CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C
• InChI: InChI=1S/C41H52BrN5O6S/c1-9-24-18-41(24,8)19-31(48)30-16-26(20-47(30)37(50)35(40(5,6)7)45-39(51)53-25-12-10-11-13-25)52-32-17-28(43-34-27(32)15-14-23(4)33(34)42)29-21-54-38(44-29)46-36(49)22(2)3/h9,14-15,17,21-22,24-26,30,35H,1,10-13,16,18-20H2,2-8H3,(H,45,51)(H,44,46,49)/t24-,26-,30+,35-,41+/m1/s1
• InChIKey: BWAIIZRRAIXZPO-CARHIUROSA-N
• XLogP: 8.63
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.87
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 147162014) is cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@@]1(C)CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BWAIIZRRAIXZPO-CARHIUROSA-N. The full InChI is InChI=1S/C41H52BrN5O6S/c1-9-24-18-41(24,8)19-31(48)30-16-26(20-47(30)37(50)35(40(5,6)7)45-39(51)53-25-12-10-11-13-25)52-32-17-28(43-34-27(32)15-14-23(4)33(34)42)29-21-54-38(44-29)46-36(49)22(2)3/h9,14-15,17,21-22,24-26,30,35H,1,10-13,16,18-20H2,2-8H3,(H,45,51)(H,44,46,49)/t24-,26-,30+,35-,41+/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 822.87 g/mol, XLogP of 8.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-4-[8-bromo-7-methyl-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[2-[(1S,2S)-2-ethenyl-1-methylcyclopropyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147162014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).