tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate

C42H52N4O7 — CID 69153424

About tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate

tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate (PubChem CID 69153424) has the molecular formula C42H52N4O7 and a molecular weight of 724.90 g/mol. Its IUPAC name is tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate
• PubChem CID: 69153424
• Molecular Formula: C42H52N4O7
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.38
• IUPAC Name: tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate
• SMILES: Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(N(C(=O)OCc4ccccc4)C(C(=O)CN)C(=O)OC(C)(C)C)cc23)cc1
• InChI: InChI=1S/C42H52N4O7/c1-26(2)21-34-32(24-44-39(49)53-42(7,8)9)36(29-17-15-27(3)16-18-29)31-22-30(19-20-33(31)45-34)46(40(50)51-25-28-13-11-10-12-14-28)37(35(47)23-43)38(48)52-41(4,5)6/h10-20,22,26,37H,21,23-25,43H2,1-9H3,(H,44,49)
• InChIKey: AZEGGAKXMVMTHK-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 150.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate?

The IUPAC name of tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate (CID 69153424) is tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate.

What is the SMILES notation for tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate?

The canonical SMILES for tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(N(C(=O)OCc4ccccc4)C(C(=O)CN)C(=O)OC(C)(C)C)cc23)cc1.

What is the InChIKey of tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate?

The InChIKey is AZEGGAKXMVMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O7/c1-26(2)21-34-32(24-44-39(49)53-42(7,8)9)36(29-17-15-27(3)16-18-29)31-22-30(19-20-33(31)45-34)46(40(50)51-25-28-13-11-10-12-14-28)37(35(47)23-43)38(48)52-41(4,5)6/h10-20,22,26,37H,21,23-25,43H2,1-9H3,(H,44,49).

What are the key properties of tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate?

tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate has a molecular weight of 724.90 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate is sourced from PubChem (CID 69153424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).