3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C43H54N6O10 — CID 70684473

IUPAC3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C36H37N5O5.C7H17NO5/c42-32(37-19-36-16-22-9-23(17-36)11-24(10-22)18-36)27-14-29-30(39-20-38-29)15-28(27)33(43)41-31(12-21-5-2-1-3-6-21)34(44)40-26-8-4-7-25(13-26)35(45)46;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-8,13-15,20,22-24,31H,9-12,16-19H2,(H,37,42)(H,38,39)(H,40,44)(H,41,43)(H,45,46);4-13H,2-3H2,1H3/t22?,23?,24?,31-,36?;4-,5+,6+,7+/m00/s1
InChIKeyNCYUXBCGVGGTIG-CLNNSHLBSA-N
MW814.94 g/mol
LogP1.83
Rot. Bonds16

About 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 70684473) has the molecular formula C43H54N6O10 and a molecular weight of 814.94 g/mol. Its IUPAC name is 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID70684473
Molecular FormulaC43H54N6O10
Molecular Weight814.94 g/mol
Exact Mass814.39
IUPAC Name3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C36H37N5O5.C7H17NO5/c42-32(37-19-36-16-22-9-23(17-36)11-24(10-22)18-36)27-14-29-30(39-20-38-29)15-28(27)33(43)41-31(12-21-5-2-1-3-6-21)34(44)40-26-8-4-7-25(13-26)35(45)46;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-8,13-15,20,22-24,31H,9-12,16-19H2,(H,37,42)(H,38,39)(H,40,44)(H,41,43)(H,45,46);4-13H,2-3H2,1H3/t22?,23?,24?,31-,36?;4-,5+,6+,7+/m00/s1
InChIKeyNCYUXBCGVGGTIG-CLNNSHLBSA-N
XLogP1.83
TPSA266.46 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 51.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70684472
JB-95008 free acid
CID 9986662
2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylic acid
CID 73333515
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10652140
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10770670
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10842269
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70682394
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70682395
5-[[5-[2-(1-adamantyl)ethyl]-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70682396
5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70692933
6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70692935
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-methylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70694973

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 70684473) is 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is NCYUXBCGVGGTIG-CLNNSHLBSA-N. The full InChI is InChI=1S/C36H37N5O5.C7H17NO5/c42-32(37-19-36-16-22-9-23(17-36)11-24(10-22)18-36)27-14-29-30(39-20-38-29)15-28(27)33(43)41-31(12-21-5-2-1-3-6-21)34(44)40-26-8-4-7-25(13-26)35(45)46;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-8,13-15,20,22-24,31H,9-12,16-19H2,(H,37,42)(H,38,39)(H,40,44)(H,41,43)(H,45,46);4-13H,2-3H2,1H3/t22?,23?,24?,31-,36?;4-,5+,6+,7+/m00/s1.
What are the key properties of 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 814.94 g/mol, XLogP of 1.83, 16 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70684473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).