cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C42H52BrN5O8S — CID 71598017

About cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 71598017) has the molecular formula C42H52BrN5O8S and a molecular weight of 866.88 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 71598017
• Molecular Formula: C42H52BrN5O8S
• Molecular Weight: 866.88 g/mol
• Exact Mass: 865.27
• IUPAC Name: cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=CC1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C42H52BrN5O8S/c1-9-24-19-42(24,23(4)49)47-38(52)31-16-26(20-48(31)39(53)28(41(5,6)7)17-34(50)56-25-12-10-11-13-25)55-33-18-29(30-21-57-40(45-30)46-37(51)22(2)3)44-36-27(33)14-15-32(54-8)35(36)43/h9,14-15,18,21-22,24-26,28,31H,1,10-13,16-17,19-20H2,2-8H3,(H,47,52)(H,45,46,51)/t24?,26-,28-,31?,42+/m1/s1
• InChIKey: MAXMLQVNLRYWJW-CGXABUHJSA-N
• XLogP: 7.26
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.88
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
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 cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 71598017) is cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=CC1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(C)=O.

What is the InChIKey of cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is MAXMLQVNLRYWJW-CGXABUHJSA-N. The full InChI is InChI=1S/C42H52BrN5O8S/c1-9-24-19-42(24,23(4)49)47-38(52)31-16-26(20-48(31)39(53)28(41(5,6)7)17-34(50)56-25-12-10-11-13-25)55-33-18-29(30-21-57-40(45-30)46-37(51)22(2)3)44-36-27(33)14-15-32(54-8)35(36)43/h9,14-15,18,21-22,24-26,28,31H,1,10-13,16-17,19-20H2,2-8H3,(H,47,52)(H,45,46,51)/t24?,26-,28-,31?,42+/m1/s1.

What are the key properties of cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 866.88 g/mol, XLogP of 7.26, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (3S)-3-[(4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 71598017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).