(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride

C27H27Cl3N2O5S — CID 138473295

IUPAC(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
SMILESCS(=O)(=O)c1cccc(C[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)c2c(Cl)cc3c(c2Cl)CCNC3)c1.Cl
InChIInChI=1S/C27H26Cl2N2O5S.ClH/c1-37(35,36)20-9-5-8-18(12-20)13-23(27(33)34)31(16-17-6-3-2-4-7-17)26(32)24-22(28)14-19-15-30-11-10-21(19)25(24)29;/h2-9,12,14,23,30H,10-11,13,15-16H2,1H3,(H,33,34);1H/t23-;/m0./s1
InChIKeyLUTIHRUMXVFLAR-BQAIUKQQSA-N
MW597.95 g/mol
LogP4.80
Rot. Bonds8

About (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride

(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride (PubChem CID 138473295) has the molecular formula C27H27Cl3N2O5S and a molecular weight of 597.95 g/mol. Its IUPAC name is (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
PubChem CID138473295
Molecular FormulaC27H27Cl3N2O5S
Molecular Weight597.95 g/mol
Exact Mass596.07
IUPAC Name(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
SMILESCS(=O)(=O)c1cccc(C[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)c2c(Cl)cc3c(c2Cl)CCNC3)c1.Cl
InChIInChI=1S/C27H26Cl2N2O5S.ClH/c1-37(35,36)20-9-5-8-18(12-20)13-23(27(33)34)31(16-17-6-3-2-4-7-17)26(32)24-22(28)14-19-15-30-11-10-21(19)25(24)29;/h2-9,12,14,23,30H,10-11,13,15-16H2,1H3,(H,33,34);1H/t23-;/m0./s1
InChIKeyLUTIHRUMXVFLAR-BQAIUKQQSA-N
XLogP4.80
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
CID 75038705
(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 59640664
2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 73155654
(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 42597651
cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide
CID 157035788
2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 143894146
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
benzyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 75038797
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
CID 129153430
N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide
CID 86927045
(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 129141679
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride (CID 138473295) is (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride is CS(=O)(=O)c1cccc(C[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)c2c(Cl)cc3c(c2Cl)CCNC3)c1.Cl.
What is the InChIKey of (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
The InChIKey is LUTIHRUMXVFLAR-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S.ClH/c1-37(35,36)20-9-5-8-18(12-20)13-23(27(33)34)31(16-17-6-3-2-4-7-17)26(32)24-22(28)14-19-15-30-11-10-21(19)25(24)29;/h2-9,12,14,23,30H,10-11,13,15-16H2,1H3,(H,33,34);1H/t23-;/m0./s1.
What are the key properties of (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride has a molecular weight of 597.95 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 138473295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).