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

C60H57N3O7 — CID 10843506

IUPACdibenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C60H57N3O7/c64-55(62-45-29-43(58(67)69-34-38-16-6-2-7-17-38)28-44(30-45)59(68)70-35-39-18-8-3-9-19-39)50(27-37-14-4-1-5-15-37)63-57(66)54-52-48-22-12-10-20-46(48)51(47-21-11-13-23-49(47)52)53(54)56(65)61-36-60-31-40-24-41(32-60)26-42(25-40)33-60/h1-23,28-30,40-42,50-54H,24-27,31-36H2,(H,61,65)(H,62,64)(H,63,66)/t40?,41?,42?,50-,51?,52?,53+,54-,60?/m1/s1
InChIKeyXQOBBVWQVRZQRB-ROQPEMRJSA-N
MW932.13 g/mol
LogP9.92
Rot. Bonds15

About 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

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 (PubChem CID 10843506) has the molecular formula C60H57N3O7 and a molecular weight of 932.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID10843506
Molecular FormulaC60H57N3O7
Molecular Weight932.13 g/mol
Exact Mass931.42
IUPAC Namedibenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C60H57N3O7/c64-55(62-45-29-43(58(67)69-34-38-16-6-2-7-17-38)28-44(30-45)59(68)70-35-39-18-8-3-9-19-39)50(27-37-14-4-1-5-15-37)63-57(66)54-52-48-22-12-10-20-46(48)51(47-21-11-13-23-49(47)52)53(54)56(65)61-36-60-31-40-24-41(32-60)26-42(25-40)33-60/h1-23,28-30,40-42,50-54H,24-27,31-36H2,(H,61,65)(H,62,64)(H,63,66)/t40?,41?,42?,50-,51?,52?,53+,54-,60?/m1/s1
InChIKeyXQOBBVWQVRZQRB-ROQPEMRJSA-N
XLogP9.92
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.13
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(4-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10818974
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
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)-1-[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 10509897
dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10581376
dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
CID 10509800
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
(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 10433426
(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 37267352
5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10746951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is XQOBBVWQVRZQRB-ROQPEMRJSA-N. The full InChI is InChI=1S/C60H57N3O7/c64-55(62-45-29-43(58(67)69-34-38-16-6-2-7-17-38)28-44(30-45)59(68)70-35-39-18-8-3-9-19-39)50(27-37-14-4-1-5-15-37)63-57(66)54-52-48-22-12-10-20-46(48)51(47-21-11-13-23-49(47)52)53(54)56(65)61-36-60-31-40-24-41(32-60)26-42(25-40)33-60/h1-23,28-30,40-42,50-54H,24-27,31-36H2,(H,61,65)(H,62,64)(H,63,66)/t40?,41?,42?,50-,51?,52?,53+,54-,60?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 932.13 g/mol, XLogP of 9.92, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10843506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).