(3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H40N4O6 — CID 167430375

About (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167430375) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167430375
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)c1ccc(OCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)cc1
• InChI: InChI=1S/C33H40N4O6/c1-33(2,3)23-8-12-25(13-9-23)43-19-28(38)37-18-22-7-5-4-6-20(22)17-27(37)31(41)36-26(16-21-14-15-34-30(21)40)29(39)32(42)35-24-10-11-24/h4-9,12-13,21,24,26-27H,10-11,14-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t21-,26-,27-/m0/s1
• InChIKey: VPNUPHGLVYQLFI-PUUVEUEGSA-N
• XLogP: 2.18
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167430375) is (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)c1ccc(OCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)cc1.

What is the InChIKey of (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VPNUPHGLVYQLFI-PUUVEUEGSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-33(2,3)23-8-12-25(13-9-23)43-19-28(38)37-18-22-7-5-4-6-20(22)17-27(37)31(41)36-26(16-21-14-15-34-30(21)40)29(39)32(42)35-24-10-11-24/h4-9,12-13,21,24,26-27H,10-11,14-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t21-,26-,27-/m0/s1.

What are the key properties of (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167430375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).