(2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid

C46H50ClN3O6S — CID 166627030

IUPAC(2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C46H50ClN3O6S/c1-30-6-8-31(9-7-30)25-50(45(54)48-42(44(52)53)28-57(55,56)29-46-22-32-18-33(23-46)20-34(19-32)24-46)43(51)37-10-11-38-26-49(17-16-36(38)21-37)27-39-4-2-3-5-41(39)35-12-14-40(47)15-13-35/h2-15,21,32-34,42H,16-20,22-29H2,1H3,(H,48,54)(H,52,53)/t32?,33?,34?,42-,46?/m0/s1
InChIKeyZGMQIEBVKGTHPB-UDAMIFSUSA-N
MW808.44 g/mol
LogP8.31
Rot. Bonds12

About (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid

(2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 166627030) has the molecular formula C46H50ClN3O6S and a molecular weight of 808.44 g/mol. Its IUPAC name is (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
PubChem CID166627030
Molecular FormulaC46H50ClN3O6S
Molecular Weight808.44 g/mol
Exact Mass807.31
IUPAC Name(2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C46H50ClN3O6S/c1-30-6-8-31(9-7-30)25-50(45(54)48-42(44(52)53)28-57(55,56)29-46-22-32-18-33(23-46)20-34(19-32)24-46)43(51)37-10-11-38-26-49(17-16-36(38)21-37)27-39-4-2-3-5-41(39)35-12-14-40(47)15-13-35/h2-15,21,32-34,42H,16-20,22-29H2,1H3,(H,48,54)(H,52,53)/t32?,33?,34?,42-,46?/m0/s1
InChIKeyZGMQIEBVKGTHPB-UDAMIFSUSA-N
XLogP8.31
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.44
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
CID 155907143
(R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
CID 155907144
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
CID 155907145
(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
CID 155907146
(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
CID 155907147
(2R)-3-benzylsulfonyl-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 166631082
(2R)-3-benzylsulfanyl-2-[[[3-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746203
3-Benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 11512415
(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid
CID 24965414
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24969715
(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746179

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid (CID 166627030) is (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid is Cc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is ZGMQIEBVKGTHPB-UDAMIFSUSA-N. The full InChI is InChI=1S/C46H50ClN3O6S/c1-30-6-8-31(9-7-30)25-50(45(54)48-42(44(52)53)28-57(55,56)29-46-22-32-18-33(23-46)20-34(19-32)24-46)43(51)37-10-11-38-26-49(17-16-36(38)21-37)27-39-4-2-3-5-41(39)35-12-14-40(47)15-13-35/h2-15,21,32-34,42H,16-20,22-29H2,1H3,(H,48,54)(H,52,53)/t32?,33?,34?,42-,46?/m0/s1.
What are the key properties of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?
(2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 808.44 g/mol, XLogP of 8.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-adamantylmethylsulfonyl)-2-[[[2-[[2-(4-chlorophenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 166627030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).