tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate

C35H44N4O7S — CID 86614779

About tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate

tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate (PubChem CID 86614779) has the molecular formula C35H44N4O7S and a molecular weight of 664.83 g/mol. Its IUPAC name is tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate
• PubChem CID: 86614779
• Molecular Formula: C35H44N4O7S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.29
• IUPAC Name: tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C35H44N4O7S/c1-9-20-17-35(20,32(42)44-10-2)39-30(40)24-13-22(14-25(24)31(41)46-34(5,6)7)45-29-16-27(28-18-47-33(38-28)36-19(3)4)37-26-15-21(43-8)11-12-23(26)29/h9,11-12,15-16,18-20,22,24-25H,1,10,13-14,17H2,2-8H3,(H,36,38)(H,39,40)/t20?,22-,24-,25-,35-/m1/s1
• InChIKey: AABQGUJGQRVELZ-OUQLIBDISA-N
• XLogP: 5.93
• TPSA: 137.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
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 tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate?

The IUPAC name of tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate (CID 86614779) is tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate.

What is the SMILES notation for tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate?

The canonical SMILES for tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate?

The InChIKey is AABQGUJGQRVELZ-OUQLIBDISA-N. The full InChI is InChI=1S/C35H44N4O7S/c1-9-20-17-35(20,32(42)44-10-2)39-30(40)24-13-22(14-25(24)31(41)46-34(5,6)7)45-29-16-27(28-18-47-33(38-28)36-19(3)4)37-26-15-21(43-8)11-12-23(26)29/h9,11-12,15-16,18-20,22,24-25H,1,10,13-14,17H2,2-8H3,(H,36,38)(H,39,40)/t20?,22-,24-,25-,35-/m1/s1.

What are the key properties of tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate?

tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate has a molecular weight of 664.83 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 86614779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).