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

C29H30N2O4 — CID 124946449

IUPAC2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
SMILESCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CCCc2ccccc2)CC(=O)O)cc1
InChIInChI=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-/m0/s1
InChIKeyBYJPSEWXNAGISW-SANMLTNESA-N
MW470.57 g/mol
LogP4.11
Rot. Bonds8

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

2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid (PubChem CID 124946449) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
PubChem CID124946449
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
SMILESCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CCCc2ccccc2)CC(=O)O)cc1
InChIInChI=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-/m0/s1
InChIKeyBYJPSEWXNAGISW-SANMLTNESA-N
XLogP4.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?
The IUPAC name of 2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid (CID 124946449) is 2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[(3S)-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-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?
The InChIKey is BYJPSEWXNAGISW-SANMLTNESA-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-/m0/s1.
What are the key properties of 2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid?
2-[[(3S)-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-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 124946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).