2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid

C39H48N6O7 — CID 69153358

About 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid

2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid (PubChem CID 69153358) has the molecular formula C39H48N6O7 and a molecular weight of 712.85 g/mol. Its IUPAC name is 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid
• PubChem CID: 69153358
• Molecular Formula: C39H48N6O7
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.36
• IUPAC Name: 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid
• SMILES: CN(CCCc1ccc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)Nc1cccc(CN)c1
• InChI: InChI=1S/C39H48N6O7/c1-38(2,3)51-36(49)45(37(50)52-39(4,5)6)44(32-18-17-30-25-41-20-19-29(30)23-32)33(34(46)47)28-15-13-26(14-16-28)11-9-21-43(7)35(48)42-31-12-8-10-27(22-31)24-40/h8,10,12-20,22-23,25,33H,9,11,21,24,40H2,1-7H3,(H,42,48)(H,46,47)
• InChIKey: DIFXFNPHSHMHKR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 167.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid?

The IUPAC name of 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid (CID 69153358) is 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid.

What is the SMILES notation for 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid?

The canonical SMILES for 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid is CN(CCCc1ccc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)Nc1cccc(CN)c1.

What is the InChIKey of 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid?

The InChIKey is DIFXFNPHSHMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O7/c1-38(2,3)51-36(49)45(37(50)52-39(4,5)6)44(32-18-17-30-25-41-20-19-29(30)23-32)33(34(46)47)28-15-13-26(14-16-28)11-9-21-43(7)35(48)42-31-12-8-10-27(22-31)24-40/h8,10,12-20,22-23,25,33H,9,11,21,24,40H2,1-7H3,(H,42,48)(H,46,47).

What are the key properties of 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid?

2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid has a molecular weight of 712.85 g/mol, XLogP of 7.51, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid is sourced from PubChem (CID 69153358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).