(2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid

C42H54N6O8S — CID 11491294

About (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid

(2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid (PubChem CID 11491294) has the molecular formula C42H54N6O8S and a molecular weight of 803.00 g/mol. Its IUPAC name is (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid
• PubChem CID: 11491294
• Molecular Formula: C42H54N6O8S
• Molecular Weight: 803.00 g/mol
• Exact Mass: 802.37
• IUPAC Name: (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid
• SMILES: C=C[C@@H](C)C[C@@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC1CCCC1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C42H54N6O8S/c1-5-24(2)17-34(41(53)54)46-39(51)36-19-29(22-48(36)40(52)31(26-11-7-6-8-12-26)20-38(50)44-27-13-9-10-14-27)56-37-21-33(35-23-57-42(47-35)43-25(3)49)45-32-18-28(55-4)15-16-30(32)37/h5,15-16,18,21,23-24,26-27,29,31,34,36H,1,6-14,17,19-20,22H2,2-4H3,(H,44,50)(H,46,51)(H,53,54)(H,43,47,49)/t24-,29-,31+,34-,36+/m1/s1
• InChIKey: JZGIRTPPIPRCSC-CDOZTHHRSA-N
• XLogP: 6.10
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.00
LogP ≤ 5	6.10
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 (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid?

The IUPAC name of (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid (CID 11491294) is (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid.

What is the SMILES notation for (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid?

The canonical SMILES for (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid is C=C[C@@H](C)C[C@@H](NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC1CCCC1)C1CCCCC1)C(=O)O.

What is the InChIKey of (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid?

The InChIKey is JZGIRTPPIPRCSC-CDOZTHHRSA-N. The full InChI is InChI=1S/C42H54N6O8S/c1-5-24(2)17-34(41(53)54)46-39(51)36-19-29(22-48(36)40(52)31(26-11-7-6-8-12-26)20-38(50)44-27-13-9-10-14-27)56-37-21-33(35-23-57-42(47-35)43-25(3)49)45-32-18-28(55-4)15-16-30(32)37/h5,15-16,18,21,23-24,26-27,29,31,34,36H,1,6-14,17,19-20,22H2,2-4H3,(H,44,50)(H,46,51)(H,53,54)(H,43,47,49)/t24-,29-,31+,34-,36+/m1/s1.

What are the key properties of (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid?

(2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid has a molecular weight of 803.00 g/mol, XLogP of 6.10, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclohexyl-4-(cyclopentylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylhex-5-enoic acid is sourced from PubChem (CID 11491294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).