5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

C40H40N4O8 — CID 10676238

IUPAC5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(=O)n1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C40H40N4O8/c1-22(45)44-8-7-27-16-31(32(17-34(27)44)35(46)41-21-40-18-24-9-25(19-40)11-26(10-24)20-40)36(47)43-33(12-23-5-3-2-4-6-23)37(48)42-30-14-28(38(49)50)13-29(15-30)39(51)52/h2-8,13-17,24-26,33H,9-12,18-21H2,1H3,(H,41,46)(H,42,48)(H,43,47)(H,49,50)(H,51,52)/t24?,25?,26?,33-,40?/m0/s1
InChIKeyKRYHZZXYGNGTPH-CRKYJCKWSA-N
MW704.78 g/mol
LogP5.62
Rot. Bonds11

About 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10676238) has the molecular formula C40H40N4O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID10676238
Molecular FormulaC40H40N4O8
Molecular Weight704.78 g/mol
Exact Mass704.28
IUPAC Name5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(=O)n1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C40H40N4O8/c1-22(45)44-8-7-27-16-31(32(17-34(27)44)35(46)41-21-40-18-24-9-25(19-40)11-26(10-24)20-40)36(47)43-33(12-23-5-3-2-4-6-23)37(48)42-30-14-28(38(49)50)13-29(15-30)39(51)52/h2-8,13-17,24-26,33H,9-12,18-21H2,1H3,(H,41,46)(H,42,48)(H,43,47)(H,49,50)(H,51,52)/t24?,25?,26?,33-,40?/m0/s1
InChIKeyKRYHZZXYGNGTPH-CRKYJCKWSA-N
XLogP5.62
TPSA183.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10676238) is 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is CC(=O)n1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21.
What is the InChIKey of 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is KRYHZZXYGNGTPH-CRKYJCKWSA-N. The full InChI is InChI=1S/C40H40N4O8/c1-22(45)44-8-7-27-16-31(32(17-34(27)44)35(46)41-21-40-18-24-9-25(19-40)11-26(10-24)20-40)36(47)43-33(12-23-5-3-2-4-6-23)37(48)42-30-14-28(38(49)50)13-29(15-30)39(51)52/h2-8,13-17,24-26,33H,9-12,18-21H2,1H3,(H,41,46)(H,42,48)(H,43,47)(H,49,50)(H,51,52)/t24?,25?,26?,33-,40?/m0/s1.
What are the key properties of 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 704.78 g/mol, XLogP of 5.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[1-acetyl-6-(1-adamantylmethylcarbamoyl)indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10676238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).