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

C44H58N6O10 — CID 70692935

IUPAC6-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
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C37H41N5O5.C7H17NO5/c43-18-26-9-27(19-44)11-28(10-26)41-36(47)33(12-22-4-2-1-3-5-22)42-35(46)30-14-32-31(39-21-40-32)13-29(30)34(45)38-20-37-15-23-6-24(16-37)8-25(7-23)17-37;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,13-14,21,23-25,33,43-44H,6-8,12,15-20H2,(H,38,45)(H,39,40)(H,41,47)(H,42,46);4-13H,2-3H2,1H3/t23?,24?,25?,33-,37?;4-,5+,6+,7+/m00/s1
InChIKeyDIMYYMHBIPKRMC-MKWMCNNZSA-N
MW830.98 g/mol
LogP1.12
Rot. Bonds17

About 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

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 (PubChem CID 70692935) has the molecular formula C44H58N6O10 and a molecular weight of 830.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID70692935
Molecular FormulaC44H58N6O10
Molecular Weight830.98 g/mol
Exact Mass830.42
IUPAC Name6-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
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C37H41N5O5.C7H17NO5/c43-18-26-9-27(19-44)11-28(10-26)41-36(47)33(12-22-4-2-1-3-5-22)42-35(46)30-14-32-31(39-21-40-32)13-29(30)34(45)38-20-37-15-23-6-24(16-37)8-25(7-23)17-37;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,13-14,21,23-25,33,43-44H,6-8,12,15-20H2,(H,38,45)(H,39,40)(H,41,47)(H,42,46);4-13H,2-3H2,1H3/t23?,24?,25?,33-,37?;4-,5+,6+,7+/m00/s1
InChIKeyDIMYYMHBIPKRMC-MKWMCNNZSA-N
XLogP1.12
TPSA269.62 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 51.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1.
What is the InChIKey of 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?
The InChIKey is DIMYYMHBIPKRMC-MKWMCNNZSA-N. The full InChI is InChI=1S/C37H41N5O5.C7H17NO5/c43-18-26-9-27(19-44)11-28(10-26)41-36(47)33(12-22-4-2-1-3-5-22)42-35(46)30-14-32-31(39-21-40-32)13-29(30)34(45)38-20-37-15-23-6-24(16-37)8-25(7-23)17-37;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,13-14,21,23-25,33,43-44H,6-8,12,15-20H2,(H,38,45)(H,39,40)(H,41,47)(H,42,46);4-13H,2-3H2,1H3/t23?,24?,25?,33-,37?;4-,5+,6+,7+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 830.98 g/mol, XLogP of 1.12, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70692935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).