2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid

C39H43N5O8 — CID 69154268

About 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid (PubChem CID 69154268) has the molecular formula C39H43N5O8 and a molecular weight of 709.80 g/mol. Its IUPAC name is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid
• PubChem CID: 69154268
• Molecular Formula: C39H43N5O8
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.31
• IUPAC Name: 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid
• SMILES: CCc1cc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1CCOC(=O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C39H43N5O8/c1-8-26-21-29(13-12-27(26)17-19-50-35(47)42-31-11-9-10-25(20-31)23-40)33(34(45)46)43(32-15-14-30-24-41-18-16-28(30)22-32)44(36(48)51-38(2,3)4)37(49)52-39(5,6)7/h9-16,18,20-22,24,33H,8,17,19H2,1-7H3,(H,42,47)(H,45,46)
• InChIKey: LSKSGGQUUICTRS-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 171.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.80
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid?

The IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid (CID 69154268) is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid.

What is the SMILES notation for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid?

The canonical SMILES for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid is CCc1cc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1CCOC(=O)Nc1cccc(C#N)c1.

What is the InChIKey of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid?

The InChIKey is LSKSGGQUUICTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O8/c1-8-26-21-29(13-12-27(26)17-19-50-35(47)42-31-11-9-10-25(20-31)23-40)33(34(45)46)43(32-15-14-30-24-41-18-16-28(30)22-32)44(36(48)51-38(2,3)4)37(49)52-39(5,6)7/h9-16,18,20-22,24,33H,8,17,19H2,1-7H3,(H,42,47)(H,45,46).

What are the key properties of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid?

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid has a molecular weight of 709.80 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid is sourced from PubChem (CID 69154268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).