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

C60H56FN3O7 — CID 10533886

IUPACdibenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C60H56FN3O7/c61-44-21-19-36(20-22-44)26-50(55(65)63-45-28-42(58(68)70-33-37-11-3-1-4-12-37)27-43(29-45)59(69)71-34-38-13-5-2-6-14-38)64-57(67)54-52-48-17-9-7-15-46(48)51(47-16-8-10-18-49(47)52)53(54)56(66)62-35-60-30-39-23-40(31-60)25-41(24-39)32-60/h1-22,27-29,39-41,50-54H,23-26,30-35H2,(H,62,66)(H,63,65)(H,64,67)/t39?,40?,41?,50-,51?,52?,53+,54-,60?/m0/s1
InChIKeyYUKGMUQJTPGGGN-NYRPUWGISA-N
MW950.12 g/mol
LogP10.06
Rot. Bonds15

About 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

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 (PubChem CID 10533886) has the molecular formula C60H56FN3O7 and a molecular weight of 950.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID10533886
Molecular FormulaC60H56FN3O7
Molecular Weight950.12 g/mol
Exact Mass949.41
IUPAC Namedibenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C60H56FN3O7/c61-44-21-19-36(20-22-44)26-50(55(65)63-45-28-42(58(68)70-33-37-11-3-1-4-12-37)27-43(29-45)59(69)71-34-38-13-5-2-6-14-38)64-57(67)54-52-48-17-9-7-15-46(48)51(47-16-8-10-18-49(47)52)53(54)56(66)62-35-60-30-39-23-40(31-60)25-41(24-39)32-60/h1-22,27-29,39-41,50-54H,23-26,30-35H2,(H,62,66)(H,63,65)(H,64,67)/t39?,40?,41?,50-,51?,52?,53+,54-,60?/m0/s1
InChIKeyYUKGMUQJTPGGGN-NYRPUWGISA-N
XLogP10.06
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.12
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccc(F)cc2)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-[[(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?
The InChIKey is YUKGMUQJTPGGGN-NYRPUWGISA-N. The full InChI is InChI=1S/C60H56FN3O7/c61-44-21-19-36(20-22-44)26-50(55(65)63-45-28-42(58(68)70-33-37-11-3-1-4-12-37)27-43(29-45)59(69)71-34-38-13-5-2-6-14-38)64-57(67)54-52-48-17-9-7-15-46(48)51(47-16-8-10-18-49(47)52)53(54)56(66)62-35-60-30-39-23-40(31-60)25-41(24-39)32-60/h1-22,27-29,39-41,50-54H,23-26,30-35H2,(H,62,66)(H,63,65)(H,64,67)/t39?,40?,41?,50-,51?,52?,53+,54-,60?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 950.12 g/mol, XLogP of 10.06, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10533886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).