5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

C41H43N3O7 — CID 67778990

IUPAC5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc3c2[C@H]2C[C@@H]3CC2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C41H43N3O7/c45-36(42-21-41-18-23-9-24(19-41)11-25(10-23)20-41)33-17-26-16-32(33)35-30(26)7-4-8-31(35)37(46)44-34(12-22-5-2-1-3-6-22)38(47)43-29-14-27(39(48)49)13-28(15-29)40(50)51/h1-8,13-15,23-26,32-34H,9-12,16-21H2,(H,42,45)(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t23?,24?,25?,26-,32+,33?,34-,41?/m1/s1
InChIKeyKYEIHPGBNLTGCA-MPWPSLIQSA-N
MW689.81 g/mol
LogP5.99
Rot. Bonds11

About 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 67778990) has the molecular formula C41H43N3O7 and a molecular weight of 689.81 g/mol. Its IUPAC name is 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID67778990
Molecular FormulaC41H43N3O7
Molecular Weight689.81 g/mol
Exact Mass689.31
IUPAC Name5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc3c2[C@H]2C[C@@H]3CC2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C41H43N3O7/c45-36(42-21-41-18-23-9-24(19-41)11-25(10-23)20-41)33-17-26-16-32(33)35-30(26)7-4-8-31(35)37(46)44-34(12-22-5-2-1-3-6-22)38(47)43-29-14-27(39(48)49)13-28(15-29)40(50)51/h1-8,13-15,23-26,32-34H,9-12,16-21H2,(H,42,45)(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t23?,24?,25?,26-,32+,33?,34-,41?/m1/s1
InChIKeyKYEIHPGBNLTGCA-MPWPSLIQSA-N
XLogP5.99
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10746951
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10842873
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10581031
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10818974
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10556459
dibenzyl 5-[[(2R)-2-[[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10843506
4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]phthalic acid
CID 10676550
dibenzyl 5-[[(2S)-2-[[(15S,16R)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
CID 10533886
dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10581376
(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 37267352
5-[[3-[[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 70280899
dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
CID 10509800

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 67778990) is 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc3c2[C@H]2C[C@@H]3CC2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is KYEIHPGBNLTGCA-MPWPSLIQSA-N. The full InChI is InChI=1S/C41H43N3O7/c45-36(42-21-41-18-23-9-24(19-41)11-25(10-23)20-41)33-17-26-16-32(33)35-30(26)7-4-8-31(35)37(46)44-34(12-22-5-2-1-3-6-22)38(47)43-29-14-27(39(48)49)13-28(15-29)40(50)51/h1-8,13-15,23-26,32-34H,9-12,16-21H2,(H,42,45)(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t23?,24?,25?,26-,32+,33?,34-,41?/m1/s1.
What are the key properties of 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 689.81 g/mol, XLogP of 5.99, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-[[(1S,8R)-10-(1-adamantylmethylcarbamoyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67778990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).