(3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid

C31H34N4O6 — CID 25033945

IUPAC(3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C31H34N4O6/c1-18-12-23(36)13-19(2)24(18)15-25(32)31(41)35-17-21-9-7-6-8-20(21)14-27(35)30(40)34-26(16-28(37)38)29(39)33-22-10-4-3-5-11-22/h3-13,25-27,36H,14-17,32H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26+,27-/m0/s1
InChIKeyISUHYDNNFIRLMN-VJGNERBWSA-N
MW558.64 g/mol
LogP2.43
Rot. Bonds9

About (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid

(3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid (PubChem CID 25033945) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid
PubChem CID25033945
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name(3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C31H34N4O6/c1-18-12-23(36)13-19(2)24(18)15-25(32)31(41)35-17-21-9-7-6-8-20(21)14-27(35)30(40)34-26(16-28(37)38)29(39)33-22-10-4-3-5-11-22/h3-13,25-27,36H,14-17,32H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26+,27-/m0/s1
InChIKeyISUHYDNNFIRLMN-VJGNERBWSA-N
XLogP2.43
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid (CID 25033945) is (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid?
The InChIKey is ISUHYDNNFIRLMN-VJGNERBWSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-18-12-23(36)13-19(2)24(18)15-25(32)31(41)35-17-21-9-7-6-8-20(21)14-27(35)30(40)34-26(16-28(37)38)29(39)33-22-10-4-3-5-11-22/h3-13,25-27,36H,14-17,32H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26+,27-/m0/s1.
What are the key properties of (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid?
(3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid has a molecular weight of 558.64 g/mol, XLogP of 2.43, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-anilino-4-oxobutanoic acid is sourced from PubChem (CID 25033945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).