methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate

C35H42N4O10 — CID 67583489

About methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate

methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate (PubChem CID 67583489) has the molecular formula C35H42N4O10 and a molecular weight of 678.74 g/mol. Its IUPAC name is methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
• PubChem CID: 67583489
• Molecular Formula: C35H42N4O10
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.29
• IUPAC Name: methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(=C)C)C(=O)OC
• InChI: InChI=1S/C35H42N4O10/c1-7-20-17-35(20,33(43)47-6)38-30(40)27-15-23(18-39(27)31(41)29(19(2)3)37-34(44)49-21-10-8-9-11-21)48-28-16-26(32(42)46-5)36-25-14-22(45-4)12-13-24(25)28/h7,12-14,16,20-21,23,27,29H,1-2,8-11,15,17-18H2,3-6H3,(H,37,44)(H,38,40)/t20-,23+,27+,29+,35-/m1/s1
• InChIKey: KQCQUIWOMAZXPZ-GYYZLOHWSA-N
• XLogP: 3.23
• TPSA: 171.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate?

The IUPAC name of methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate (CID 67583489) is methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate.

What is the SMILES notation for methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate?

The canonical SMILES for methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(=C)C)C(=O)OC.

What is the InChIKey of methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate?

The InChIKey is KQCQUIWOMAZXPZ-GYYZLOHWSA-N. The full InChI is InChI=1S/C35H42N4O10/c1-7-20-17-35(20,33(43)47-6)38-30(40)27-15-23(18-39(27)31(41)29(19(2)3)37-34(44)49-21-10-8-9-11-21)48-28-16-26(32(42)46-5)36-25-14-22(45-4)12-13-24(25)28/h7,12-14,16,20-21,23,27,29H,1-2,8-11,15,17-18H2,3-6H3,(H,37,44)(H,38,40)/t20-,23+,27+,29+,35-/m1/s1.

What are the key properties of methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate?

methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate has a molecular weight of 678.74 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate is sourced from PubChem (CID 67583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).