5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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

C45H38N4O7 — CID 10747623

IUPAC5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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)NCCc2c[nH]c3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C45H38N4O7/c50-41(48-29-22-27(44(53)54)21-28(23-29)45(55)56)36(20-25-10-2-1-3-11-25)49-43(52)40-38-33-15-6-4-13-31(33)37(32-14-5-7-16-34(32)38)39(40)42(51)46-19-18-26-24-47-35-17-9-8-12-30(26)35/h1-17,21-24,36-40,47H,18-20H2,(H,46,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t36-,37?,38?,39?,40?/m0/s1
InChIKeyRBJBIXWGJSLCGA-QMDUHEQWSA-N
MW746.82 g/mol
LogP6.11
Rot. Bonds12

About 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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 10747623) has the molecular formula C45H38N4O7 and a molecular weight of 746.82 g/mol. Its IUPAC name is 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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 CID10747623
Molecular FormulaC45H38N4O7
Molecular Weight746.82 g/mol
Exact Mass746.27
IUPAC Name5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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)NCCc2c[nH]c3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C45H38N4O7/c50-41(48-29-22-27(44(53)54)21-28(23-29)45(55)56)36(20-25-10-2-1-3-11-25)49-43(52)40-38-33-15-6-4-13-31(33)37(32-14-5-7-16-34(32)38)39(40)42(51)46-19-18-26-24-47-35-17-9-8-12-30(26)35/h1-17,21-24,36-40,47H,18-20H2,(H,46,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t36-,37?,38?,39?,40?/m0/s1
InChIKeyRBJBIXWGJSLCGA-QMDUHEQWSA-N
XLogP6.11
TPSA177.69 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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 10747623) is 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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)NCCc2c[nH]c3ccccc23)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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 RBJBIXWGJSLCGA-QMDUHEQWSA-N. The full InChI is InChI=1S/C45H38N4O7/c50-41(48-29-22-27(44(53)54)21-28(23-29)45(55)56)36(20-25-10-2-1-3-11-25)49-43(52)40-38-33-15-6-4-13-31(33)37(32-14-5-7-16-34(32)38)39(40)42(51)46-19-18-26-24-47-35-17-9-8-12-30(26)35/h1-17,21-24,36-40,47H,18-20H2,(H,46,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t36-,37?,38?,39?,40?/m0/s1.
What are the key properties of 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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-[2-(1H-indol-3-yl)ethylcarbamoyl]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 746.82 g/mol, XLogP of 6.11, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]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 10747623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).