5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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

C45H56N6O12 — CID 70697029

IUPAC5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H39N5O7.C7H17NO5/c1-43(19-38-16-22-7-23(17-38)9-24(8-22)18-38)35(46)29-15-31-30(39-20-40-31)14-28(29)33(44)42-32(10-21-5-3-2-4-6-21)34(45)41-27-12-25(36(47)48)11-26(13-27)37(49)50;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,40)(H,41,45)(H,42,44)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1
InChIKeyAKOFALBWDOZICC-CEGCGHHPSA-N
MW872.97 g/mol
LogP1.87
Rot. Bonds17

About 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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

5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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 (PubChem CID 70697029) has the molecular formula C45H56N6O12 and a molecular weight of 872.97 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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.

Molecular Properties

Compound Name5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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
PubChem CID70697029
Molecular FormulaC45H56N6O12
Molecular Weight872.97 g/mol
Exact Mass872.40
IUPAC Name5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H39N5O7.C7H17NO5/c1-43(19-38-16-22-7-23(17-38)9-24(8-22)18-38)35(46)29-15-31-30(39-20-40-31)14-28(29)33(44)42-32(10-21-5-3-2-4-6-21)34(45)41-27-12-25(36(47)48)11-26(13-27)37(49)50;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,40)(H,41,45)(H,42,44)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1
InChIKeyAKOFALBWDOZICC-CEGCGHHPSA-N
XLogP1.87
TPSA294.97 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.97
LogP ≤ 51.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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?
The IUPAC name of 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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 70697029) is 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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.
What is the SMILES notation for 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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?
The canonical SMILES for 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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 is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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?
The InChIKey is AKOFALBWDOZICC-CEGCGHHPSA-N. The full InChI is InChI=1S/C38H39N5O7.C7H17NO5/c1-43(19-38-16-22-7-23(17-38)9-24(8-22)18-38)35(46)29-15-31-30(39-20-40-31)14-28(29)33(44)42-32(10-21-5-3-2-4-6-21)34(45)41-27-12-25(36(47)48)11-26(13-27)37(49)50;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,40)(H,41,45)(H,42,44)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1.
What are the key properties of 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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?
5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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 has a molecular weight of 872.97 g/mol, XLogP of 1.87, 17 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-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 is sourced from PubChem (CID 70697029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).