5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid

C37H37N5O8 — CID 10652140

IUPAC5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C37H37N5O8/c43-26-3-1-19(2-4-26)8-31(34(46)41-25-10-23(35(47)48)9-24(11-25)36(49)50)42-33(45)28-13-30-29(39-18-40-30)12-27(28)32(44)38-17-37-14-20-5-21(15-37)7-22(6-20)16-37/h1-4,9-13,18,20-22,31,43H,5-8,14-17H2,(H,38,44)(H,39,40)(H,41,46)(H,42,45)(H,47,48)(H,49,50)/t20?,21?,22?,31-,37?/m0/s1
InChIKeyVRMWIIZAOPSRLR-ADNQSVMOSA-N
MW679.73 g/mol
LogP4.59
Rot. Bonds11

About 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10652140) has the molecular formula C37H37N5O8 and a molecular weight of 679.73 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID10652140
Molecular FormulaC37H37N5O8
Molecular Weight679.73 g/mol
Exact Mass679.26
IUPAC Name5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C37H37N5O8/c43-26-3-1-19(2-4-26)8-31(34(46)41-25-10-23(35(47)48)9-24(11-25)36(49)50)42-33(45)28-13-30-29(39-18-40-30)12-27(28)32(44)38-17-37-14-20-5-21(15-37)7-22(6-20)16-37/h1-4,9-13,18,20-22,31,43H,5-8,14-17H2,(H,38,44)(H,39,40)(H,41,46)(H,42,45)(H,47,48)(H,49,50)/t20?,21?,22?,31-,37?/m0/s1
InChIKeyVRMWIIZAOPSRLR-ADNQSVMOSA-N
XLogP4.59
TPSA210.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 54.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10652140) is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is VRMWIIZAOPSRLR-ADNQSVMOSA-N. The full InChI is InChI=1S/C37H37N5O8/c43-26-3-1-19(2-4-26)8-31(34(46)41-25-10-23(35(47)48)9-24(11-25)36(49)50)42-33(45)28-13-30-29(39-18-40-30)12-27(28)32(44)38-17-37-14-20-5-21(15-37)7-22(6-20)16-37/h1-4,9-13,18,20-22,31,43H,5-8,14-17H2,(H,38,44)(H,39,40)(H,41,46)(H,42,45)(H,47,48)(H,49,50)/t20?,21?,22?,31-,37?/m0/s1.
What are the key properties of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 679.73 g/mol, XLogP of 4.59, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10652140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).