5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid

C46H37N3O7 — CID 10795116

IUPAC5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)O)c1
InChIInChI=1S/C46H37N3O7/c50-42(48-32-23-30(45(53)54)22-31(24-32)46(55)56)37(21-26-10-2-1-3-11-26)49-44(52)41-39-35-16-8-6-14-33(35)38(34-15-7-9-17-36(34)39)40(41)43(51)47-25-27-18-19-28-12-4-5-13-29(28)20-27/h1-20,22-24,37-41H,21,25H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t37-,38?,39?,40?,41?/m0/s1
InChIKeyFEWIIHAXTSMYHS-PLKKMKAISA-N
MW743.82 g/mol
LogP6.74
Rot. Bonds11

About 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid

5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid (PubChem CID 10795116) has the molecular formula C46H37N3O7 and a molecular weight of 743.82 g/mol. Its IUPAC name is 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid
PubChem CID10795116
Molecular FormulaC46H37N3O7
Molecular Weight743.82 g/mol
Exact Mass743.26
IUPAC Name5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)O)c1
InChIInChI=1S/C46H37N3O7/c50-42(48-32-23-30(45(53)54)22-31(24-32)46(55)56)37(21-26-10-2-1-3-11-26)49-44(52)41-39-35-16-8-6-14-33(35)38(34-15-7-9-17-36(34)39)40(41)43(51)47-25-27-18-19-28-12-4-5-13-29(28)20-27/h1-20,22-24,37-41H,21,25H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t37-,38?,39?,40?,41?/m0/s1
InChIKeyFEWIIHAXTSMYHS-PLKKMKAISA-N
XLogP6.74
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.82
LogP ≤ 56.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid (CID 10795116) is 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid?
The InChIKey is FEWIIHAXTSMYHS-PLKKMKAISA-N. The full InChI is InChI=1S/C46H37N3O7/c50-42(48-32-23-30(45(53)54)22-31(24-32)46(55)56)37(21-26-10-2-1-3-11-26)49-44(52)41-39-35-16-8-6-14-33(35)38(34-15-7-9-17-36(34)39)40(41)43(51)47-25-27-18-19-28-12-4-5-13-29(28)20-27/h1-20,22-24,37-41H,21,25H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t37-,38?,39?,40?,41?/m0/s1.
What are the key properties of 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid?
5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid has a molecular weight of 743.82 g/mol, XLogP of 6.74, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[16-(naphthalen-2-ylmethylcarbamoyl)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-dicarboxylic acid is sourced from PubChem (CID 10795116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).