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

C27H27Cl3N2O5S — CID 75038705

IUPACbenzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
SMILESCS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)C(=O)OCc2ccccc2)c1.Cl
InChIInChI=1S/C27H26Cl2N2O5S.ClH/c1-37(34,35)20-9-5-8-18(12-20)13-23(27(33)36-16-17-6-3-2-4-7-17)31-26(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,31,32);1H
InChIKeyXFUIUEJMARVNOB-UHFFFAOYSA-N
MW597.95 g/mol
LogP4.55
Rot. Bonds8

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

benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride (PubChem CID 75038705) has the molecular formula C27H27Cl3N2O5S and a molecular weight of 597.95 g/mol. Its IUPAC name is benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
PubChem CID75038705
Molecular FormulaC27H27Cl3N2O5S
Molecular Weight597.95 g/mol
Exact Mass596.07
IUPAC Namebenzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
SMILESCS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)C(=O)OCc2ccccc2)c1.Cl
InChIInChI=1S/C27H26Cl2N2O5S.ClH/c1-37(34,35)20-9-5-8-18(12-20)13-23(27(33)36-16-17-6-3-2-4-7-17)31-26(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,31,32);1H
InChIKeyXFUIUEJMARVNOB-UHFFFAOYSA-N
XLogP4.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.95
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
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-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
CID 138473295
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 166518756
(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
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 140637933
5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 177314841
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 11965751
(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
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride?
The IUPAC name of benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride (CID 75038705) is benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride.
What is the SMILES notation for benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride?
The canonical SMILES for benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride is CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)C(=O)OCc2ccccc2)c1.Cl.
What is the InChIKey of benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride?
The InChIKey is XFUIUEJMARVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S.ClH/c1-37(34,35)20-9-5-8-18(12-20)13-23(27(33)36-16-17-6-3-2-4-7-17)31-26(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,31,32);1H.
What are the key properties of benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride?
benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride has a molecular weight of 597.95 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 75038705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).