trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C42H54N6O7S — CID 59104333

About trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 59104333) has the molecular formula C42H54N6O7S and a molecular weight of 787.00 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 59104333
• Molecular Formula: C42H54N6O7S
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.38
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC4CCCCC4)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C42H54N6O7S/c1-6-25-21-42(25,38(51)52)47-36(49)33-19-28(22-48(33)37(50)35(41(3,4)5)46-40(53)55-27-14-10-11-15-27)54-34-20-31(44-30-18-24(2)16-17-29(30)34)32-23-56-39(45-32)43-26-12-8-7-9-13-26/h6,16-18,20,23,25-28,33,35H,1,7-15,19,21-22H2,2-5H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t25-,28-,33+,35-,42-/m1/s1
• InChIKey: JINOEPAWGITCBD-LUCXCOCMSA-N
• XLogP: 6.99
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 59104333) is trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC4CCCCC4)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is JINOEPAWGITCBD-LUCXCOCMSA-N. The full InChI is InChI=1S/C42H54N6O7S/c1-6-25-21-42(25,38(51)52)47-36(49)33-19-28(22-48(33)37(50)35(41(3,4)5)46-40(53)55-27-14-10-11-15-27)54-34-20-31(44-30-18-24(2)16-17-29(30)34)32-23-56-39(45-32)43-26-12-8-7-9-13-26/h6,16-18,20,23,25-28,33,35H,1,7-15,19,21-22H2,2-5H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t25-,28-,33+,35-,42-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 787.00 g/mol, XLogP of 6.99, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[2-[2-(cyclohexylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59104333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).