2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid

C29H30N2O4 — CID 124946448

About 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid

2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid (PubChem CID 124946448) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
• PubChem CID: 124946448
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
• SMILES: Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CCCc2ccccc2)CC(=O)O)cc1
• InChI: InChI=1S/C29H30N2O4/c1-21-13-15-23(16-14-21)28(34)31-19-25-12-6-5-11-24(25)18-26(31)29(35)30(20-27(32)33)17-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-16,26H,7,10,17-20H2,1H3,(H,32,33)/t26-/m1/s1
• InChIKey: BYJPSEWXNAGISW-AREMUKBSSA-N
• XLogP: 4.11
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?

The IUPAC name of 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid (CID 124946448) is 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid.

What is the SMILES notation for 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?

The canonical SMILES for 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid is Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CCCc2ccccc2)CC(=O)O)cc1.

What is the InChIKey of 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?

The InChIKey is BYJPSEWXNAGISW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-21-13-15-23(16-14-21)28(34)31-19-25-12-6-5-11-24(25)18-26(31)29(35)30(20-27(32)33)17-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-16,26H,7,10,17-20H2,1H3,(H,32,33)/t26-/m1/s1.

What are the key properties of 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?

2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 124946448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).