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

C56H55N3O7 — CID 10509897

IUPACdibenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C56H55N3O7/c60-51(58-41-26-39(54(63)65-31-34-12-3-1-4-13-34)25-40(27-41)55(64)66-32-35-14-5-2-6-15-35)46-20-11-21-59(46)53(62)50-48-44-18-9-7-16-42(44)47(43-17-8-10-19-45(43)48)49(50)52(61)57-33-56-28-36-22-37(29-56)24-38(23-36)30-56/h1-10,12-19,25-27,36-38,46-50H,11,20-24,28-33H2,(H,57,61)(H,58,60)/t36?,37?,38?,46-,47?,48?,49-,50+,56?/m0/s1
InChIKeySDNVQVQEMRTLKB-FXOJPZDXSA-N
MW882.07 g/mol
LogP9.19
Rot. Bonds12

About 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

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 (PubChem CID 10509897) has the molecular formula C56H55N3O7 and a molecular weight of 882.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID10509897
Molecular FormulaC56H55N3O7
Molecular Weight882.07 g/mol
Exact Mass881.40
IUPAC Namedibenzyl 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
SMILESO=C(OCc1ccccc1)c1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C56H55N3O7/c60-51(58-41-26-39(54(63)65-31-34-12-3-1-4-13-34)25-40(27-41)55(64)66-32-35-14-5-2-6-15-35)46-20-11-21-59(46)53(62)50-48-44-18-9-7-16-42(44)47(43-17-8-10-19-45(43)48)49(50)52(61)57-33-56-28-36-22-37(29-56)24-38(23-36)30-56/h1-10,12-19,25-27,36-38,46-50H,11,20-24,28-33H2,(H,57,61)(H,58,60)/t36?,37?,38?,46-,47?,48?,49-,50+,56?/m0/s1
InChIKeySDNVQVQEMRTLKB-FXOJPZDXSA-N
XLogP9.19
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.07
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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
dibenzyl 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-1,2,4,5,6,7-hexahydro-3-benzazonine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 10920060
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
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)c1cc(NC(=O)[C@@H]2CCCN2C(=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)-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?
The InChIKey is SDNVQVQEMRTLKB-FXOJPZDXSA-N. The full InChI is InChI=1S/C56H55N3O7/c60-51(58-41-26-39(54(63)65-31-34-12-3-1-4-13-34)25-40(27-41)55(64)66-32-35-14-5-2-6-15-35)46-20-11-21-59(46)53(62)50-48-44-18-9-7-16-42(44)47(43-17-8-10-19-45(43)48)49(50)52(61)57-33-56-28-36-22-37(29-56)24-38(23-36)30-56/h1-10,12-19,25-27,36-38,46-50H,11,20-24,28-33H2,(H,57,61)(H,58,60)/t36?,37?,38?,46-,47?,48?,49-,50+,56?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 882.07 g/mol, XLogP of 9.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10509897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).