trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C44H57N5O9S — CID 123194661

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 123194661) has the molecular formula C44H57N5O9S and a molecular weight of 832.03 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 123194661
• Molecular Formula: C44H57N5O9S
• Molecular Weight: 832.03 g/mol
• Exact Mass: 831.39
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-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(CC(=O)CC(C)(C)C)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H57N5O9S/c1-10-25-20-44(25,40(53)54)48-38(51)32-18-28(22-49(32)39(52)37(43(6,7)8)47-41(55)58-27-13-11-12-14-27)57-34-19-30(46-36-24(2)33(56-9)16-15-29(34)36)31-23-59-35(45-31)17-26(50)21-42(3,4)5/h10,15-16,19,23,25,27-28,32,37H,1,11-14,17-18,20-22H2,2-9H3,(H,47,55)(H,48,51)(H,53,54)/t25-,28-,32+,37-,44-/m1/s1
• InChIKey: XQHHICUVSINUKM-ZIBLETRZSA-N
• XLogP: 6.80
• TPSA: 186.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.03
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
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 trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 123194661) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-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(CC(=O)CC(C)(C)C)n3)nc3c(C)c(OC)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)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is XQHHICUVSINUKM-ZIBLETRZSA-N. The full InChI is InChI=1S/C44H57N5O9S/c1-10-25-20-44(25,40(53)54)48-38(51)32-18-28(22-49(32)39(52)37(43(6,7)8)47-41(55)58-27-13-11-12-14-27)57-34-19-30(46-36-24(2)33(56-9)16-15-29(34)36)31-23-59-35(45-31)17-26(50)21-42(3,4)5/h10,15-16,19,23,25,27-28,32,37H,1,11-14,17-18,20-22H2,2-9H3,(H,47,55)(H,48,51)(H,53,54)/t25-,28-,32+,37-,44-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 832.03 g/mol, XLogP of 6.80, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123194661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).