6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide

C37H37N13O3 — CID 10604847

IUPAC6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C37H37N13O3/c51-34(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)35(52)42-31(9-20-4-2-1-3-5-20)36(53)41-26-11-24(32-43-47-48-44-32)10-25(12-26)33-45-49-50-46-33/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,51)(H,39,40)(H,41,53)(H,42,52)(H,43,44,47,48)(H,45,46,49,50)/t21?,22?,23?,31-,37?/m0/s1
InChIKeyWIDFYODBYQMVKQ-PEEQTCMYSA-N
MW711.79 g/mol
LogP3.85
Rot. Bonds11

About 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide

6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide (PubChem CID 10604847) has the molecular formula C37H37N13O3 and a molecular weight of 711.79 g/mol. Its IUPAC name is 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide
PubChem CID10604847
Molecular FormulaC37H37N13O3
Molecular Weight711.79 g/mol
Exact Mass711.31
IUPAC Name6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C37H37N13O3/c51-34(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)35(52)42-31(9-20-4-2-1-3-5-20)36(53)41-26-11-24(32-43-47-48-44-32)10-25(12-26)33-45-49-50-46-33/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,51)(H,39,40)(H,41,53)(H,42,52)(H,43,44,47,48)(H,45,46,49,50)/t21?,22?,23?,31-,37?/m0/s1
InChIKeyWIDFYODBYQMVKQ-PEEQTCMYSA-N
XLogP3.85
TPSA224.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide 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(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide?
The IUPAC name of 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide (CID 10604847) is 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide.
What is the SMILES notation for 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide?
The canonical SMILES for 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1.
What is the InChIKey of 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide?
The InChIKey is WIDFYODBYQMVKQ-PEEQTCMYSA-N. The full InChI is InChI=1S/C37H37N13O3/c51-34(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)35(52)42-31(9-20-4-2-1-3-5-20)36(53)41-26-11-24(32-43-47-48-44-32)10-25(12-26)33-45-49-50-46-33/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,51)(H,39,40)(H,41,53)(H,42,52)(H,43,44,47,48)(H,45,46,49,50)/t21?,22?,23?,31-,37?/m0/s1.
What are the key properties of 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide?
6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide has a molecular weight of 711.79 g/mol, XLogP of 3.85, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide is sourced from PubChem (CID 10604847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).