(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride

C24H29Cl2N3O5 — CID 44667892

IUPAC(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride
SMILESCC(O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C24H28ClN3O5.ClH/c1-14(29)22(24(32)33)28-21(30)11-18(15-6-8-19(25)9-7-15)13-27-23(31)20-10-16-4-2-3-5-17(16)12-26-20;/h2-9,14,18,20,22,26,29H,10-13H2,1H3,(H,27,31)(H,28,30)(H,32,33);1H/t14?,18-,20-,22+;/m0./s1
InChIKeyDYZOQNLWFSUJJQ-PBOHMJNLSA-N
MW510.42 g/mol
LogP2.02
Rot. Bonds9

About (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride

(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride (PubChem CID 44667892) has the molecular formula C24H29Cl2N3O5 and a molecular weight of 510.42 g/mol. Its IUPAC name is (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride
PubChem CID44667892
Molecular FormulaC24H29Cl2N3O5
Molecular Weight510.42 g/mol
Exact Mass509.15
IUPAC Name(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride
SMILESCC(O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C24H28ClN3O5.ClH/c1-14(29)22(24(32)33)28-21(30)11-18(15-6-8-19(25)9-7-15)13-27-23(31)20-10-16-4-2-3-5-17(16)12-26-20;/h2-9,14,18,20,22,26,29H,10-13H2,1H3,(H,27,31)(H,28,30)(H,32,33);1H/t14?,18-,20-,22+;/m0./s1
InChIKeyDYZOQNLWFSUJJQ-PBOHMJNLSA-N
XLogP2.02
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride with MolForge

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Related Compounds

3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride
CID 44668034
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 107836486
(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
(3R)-N-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150718
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride (CID 44667892) is (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride is CC(O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride?
The InChIKey is DYZOQNLWFSUJJQ-PBOHMJNLSA-N. The full InChI is InChI=1S/C24H28ClN3O5.ClH/c1-14(29)22(24(32)33)28-21(30)11-18(15-6-8-19(25)9-7-15)13-27-23(31)20-10-16-4-2-3-5-17(16)12-26-20;/h2-9,14,18,20,22,26,29H,10-13H2,1H3,(H,27,31)(H,28,30)(H,32,33);1H/t14?,18-,20-,22+;/m0./s1.
What are the key properties of (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride?
(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride has a molecular weight of 510.42 g/mol, XLogP of 2.02, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride is sourced from PubChem (CID 44667892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).