(3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C88H86N14O6 — CID 159397357

IUPAC(3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CC(=O)NOCc3ccccc3)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCc1nc2cc(C(=O)C[C@@H](CC(=O)COCc3ccccc3)Cc3ccccc3)cc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C45H44N6O3.C43H42N8O3/c1-3-12-43-46-41-27-37(42(53)26-35(24-32-13-6-4-7-14-32)25-38(52)30-54-29-34-15-8-5-9-16-34)23-31(2)44(41)51(43)28-33-19-21-36(22-20-33)39-17-10-11-18-40(39)45-47-49-50-48-45;1-3-12-39-45-41-29(2)23-34(43(53)44-35(24-30-13-6-4-7-14-30)26-40(52)48-54-28-32-15-8-5-9-16-32)25-38(41)51(39)27-31-19-21-33(22-20-31)36-17-10-11-18-37(36)42-46-49-50-47-42/h4-11,13-23,27,35H,3,12,24-26,28-30H2,1-2H3,(H,47,48,49,50);4-11,13-23,25,35H,3,12,24,26-28H2,1-2H3,(H,44,53)(H,48,52)(H,46,47,49,50)/t2*35-/m11/s1
InChIKeyLMXABANTKHCCRJ-FTPHSQSGSA-N
MW1435.75 g/mol
LogP15.97
Rot. Bonds32

About (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

(3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 159397357) has the molecular formula C88H86N14O6 and a molecular weight of 1435.75 g/mol. Its IUPAC name is (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID159397357
Molecular FormulaC88H86N14O6
Molecular Weight1435.75 g/mol
Exact Mass1434.69
IUPAC Name(3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CC(=O)NOCc3ccccc3)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCc1nc2cc(C(=O)C[C@@H](CC(=O)COCc3ccccc3)Cc3ccccc3)cc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C45H44N6O3.C43H42N8O3/c1-3-12-43-46-41-27-37(42(53)26-35(24-32-13-6-4-7-14-32)25-38(52)30-54-29-34-15-8-5-9-16-34)23-31(2)44(41)51(43)28-33-19-21-36(22-20-33)39-17-10-11-18-40(39)45-47-49-50-48-45;1-3-12-39-45-41-29(2)23-34(43(53)44-35(24-30-13-6-4-7-14-30)26-40(52)48-54-28-32-15-8-5-9-16-32)25-38(41)51(39)27-31-19-21-33(22-20-31)36-17-10-11-18-37(36)42-46-49-50-47-42/h4-11,13-23,27,35H,3,12,24-26,28-30H2,1-2H3,(H,47,48,49,50);4-11,13-23,25,35H,3,12,24,26-28H2,1-2H3,(H,44,53)(H,48,52)(H,46,47,49,50)/t2*35-/m11/s1
InChIKeyLMXABANTKHCCRJ-FTPHSQSGSA-N
XLogP15.97
TPSA255.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.75
LogP ≤ 515.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide
CID 90909279
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87743364
(4R)-4-amino-5-phenyl-1-phenylmethoxypentan-2-one;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3H-benzimidazole-5-carboxamide;7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid
CID 160594629
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91069099
2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87550379
7-methyl-N-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127028930
7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide
CID 127034739
4-methyl-2-propyl-6-pyridin-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10480536
2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87549971
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
CID 67390859

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 159397357) is (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)N[C@@H](CC(=O)NOCc3ccccc3)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCc1nc2cc(C(=O)C[C@@H](CC(=O)COCc3ccccc3)Cc3ccccc3)cc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is LMXABANTKHCCRJ-FTPHSQSGSA-N. The full InChI is InChI=1S/C45H44N6O3.C43H42N8O3/c1-3-12-43-46-41-27-37(42(53)26-35(24-32-13-6-4-7-14-32)25-38(52)30-54-29-34-15-8-5-9-16-34)23-31(2)44(41)51(43)28-33-19-21-36(22-20-33)39-17-10-11-18-40(39)45-47-49-50-48-45;1-3-12-39-45-41-29(2)23-34(43(53)44-35(24-30-13-6-4-7-14-30)26-40(52)48-54-28-32-15-8-5-9-16-32)25-38(41)51(39)27-31-19-21-33(22-20-31)36-17-10-11-18-37(36)42-46-49-50-47-42/h4-11,13-23,27,35H,3,12,24-26,28-30H2,1-2H3,(H,47,48,49,50);4-11,13-23,25,35H,3,12,24,26-28H2,1-2H3,(H,44,53)(H,48,52)(H,46,47,49,50)/t2*35-/m11/s1.
What are the key properties of (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
(3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 1435.75 g/mol, XLogP of 15.97, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-[7-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-6-phenylmethoxyhexane-1,5-dione;7-methyl-N-[(2R)-4-oxo-1-phenyl-4-(phenylmethoxyamino)butan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 159397357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).