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

C39H48N6O9S — CID 46930347

About trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 46930347) has the molecular formula C39H48N6O9S and a molecular weight of 776.91 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 46930347
• Molecular Formula: C39H48N6O9S
• Molecular Weight: 776.91 g/mol
• Exact Mass: 776.32
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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(-c3nc(NC(C)=O)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H48N6O9S/c1-8-22-17-39(22,36(49)50)44-33(47)27-15-24(18-45(27)35(48)32(38(4,5)6)43-37(51)54-23-11-9-10-12-23)53-29-16-26(34-42-30(19-55-34)40-21(3)46)41-31-20(2)28(52-7)14-13-25(29)31/h8,13-14,16,19,22-24,27,32H,1,9-12,15,17-18H2,2-7H3,(H,40,46)(H,43,51)(H,44,47)(H,49,50)/t22-,24-,27+,32-,39-/m1/s1
• InChIKey: IVJLCNIQMWRPHE-MFVMJGRPSA-N
• XLogP: 5.21
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
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)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 46930347) is trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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(-c3nc(NC(C)=O)cs3)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)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is IVJLCNIQMWRPHE-MFVMJGRPSA-N. The full InChI is InChI=1S/C39H48N6O9S/c1-8-22-17-39(22,36(49)50)44-33(47)27-15-24(18-45(27)35(48)32(38(4,5)6)43-37(51)54-23-11-9-10-12-23)53-29-16-26(34-42-30(19-55-34)40-21(3)46)41-31-20(2)28(52-7)14-13-25(29)31/h8,13-14,16,19,22-24,27,32H,1,9-12,15,17-18H2,2-7H3,(H,40,46)(H,43,51)(H,44,47)(H,49,50)/t22-,24-,27+,32-,39-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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 776.91 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[2-(4-acetamido-1,3-thiazol-2-yl)-7-methoxy-8-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 46930347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).