[[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate

C40H48N4O7 — CID 91041492

IUPAC[[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCC(C)(C(=O)OCN(CC(C)(C(=O)Nc1ccc2cnccc2c1)c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C40H48N4O7/c1-37(2,3)50-35(47)42-25-39(7,30-15-11-9-12-16-30)34(46)49-27-44(36(48)51-38(4,5)6)26-40(8,31-17-13-10-14-18-31)33(45)43-32-20-19-29-24-41-22-21-28(29)23-32/h9-24H,25-27H2,1-8H3,(H,42,47)(H,43,45)
InChIKeyUQLHDPZPJDZKTC-UHFFFAOYSA-N
MW696.85 g/mol
LogP7.35
Rot. Bonds11

About [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate

[[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate (PubChem CID 91041492) has the molecular formula C40H48N4O7 and a molecular weight of 696.85 g/mol. Its IUPAC name is [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate.

Molecular Properties

Compound Name[[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
PubChem CID91041492
Molecular FormulaC40H48N4O7
Molecular Weight696.85 g/mol
Exact Mass696.35
IUPAC Name[[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCC(C)(C(=O)OCN(CC(C)(C(=O)Nc1ccc2cnccc2c1)c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C40H48N4O7/c1-37(2,3)50-35(47)42-25-39(7,30-15-11-9-12-16-30)34(46)49-27-44(36(48)51-38(4,5)6)26-40(8,31-17-13-10-14-18-31)33(45)43-32-20-19-29-24-41-22-21-28(29)23-32/h9-24H,25-27H2,1-8H3,(H,42,47)(H,43,45)
InChIKeyUQLHDPZPJDZKTC-UHFFFAOYSA-N
XLogP7.35
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The IUPAC name of [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate (CID 91041492) is [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate.
What is the SMILES notation for [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The canonical SMILES for [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate is CC(C)(C)OC(=O)NCC(C)(C(=O)OCN(CC(C)(C(=O)Nc1ccc2cnccc2c1)c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The InChIKey is UQLHDPZPJDZKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O7/c1-37(2,3)50-35(47)42-25-39(7,30-15-11-9-12-16-30)34(46)49-27-44(36(48)51-38(4,5)6)26-40(8,31-17-13-10-14-18-31)33(45)43-32-20-19-29-24-41-22-21-28(29)23-32/h9-24H,25-27H2,1-8H3,(H,42,47)(H,43,45).
What are the key properties of [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
[[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate has a molecular weight of 696.85 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate is sourced from PubChem (CID 91041492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).