(2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

C36H40N2O6S — CID 155907146

IUPAC(2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26?,27?,28?,32-,36?/m0/s1
InChIKeyOTELSGJQZGOPCK-FCWVCXQISA-N
MW628.79 g/mol
LogP6.10
Rot. Bonds10

About (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 155907146) has the molecular formula C36H40N2O6S and a molecular weight of 628.79 g/mol. Its IUPAC name is (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID155907146
Molecular FormulaC36H40N2O6S
Molecular Weight628.79 g/mol
Exact Mass628.26
IUPAC Name(2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26?,27?,28?,32-,36?/m0/s1
InChIKeyOTELSGJQZGOPCK-FCWVCXQISA-N
XLogP6.10
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
CID 24968271
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
(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-(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
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10507612
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10793939
(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
(2R)-3-benzylsulfonyl-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 166628310
(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)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid
CID 24825777

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 155907146) is (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)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)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is OTELSGJQZGOPCK-FCWVCXQISA-N. The full InChI is InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26?,27?,28?,32-,36?/m0/s1.
What are the key properties of (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 628.79 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 155907146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).