(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide

C133H134BrCl5N18O12 — CID 158557212

IUPAC(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide
SMILESCC(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)ncn3Cc2ccc(Cl)cc2)c1.COCCCNC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.C[C@@H](CC1CCOCC1)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.Cc1nc2cc(C(=O)N[C@@H](C)c3cccc(Br)c3)ccc2n1Cc1cccc(O[C@H](C)C(=O)O)c1.O=C(NCC1CC1)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.O=C(NCC1COC1)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H26BrN3O4.C26H26ClN3O.C23H26ClN3O2.C19H18ClN3O2.C19H20ClN3O2.C19H18ClN3O/c1-16(20-7-5-8-22(28)13-20)29-26(32)21-10-11-25-24(14-21)30-18(3)31(25)15-19-6-4-9-23(12-19)35-17(2)27(33)34;1-17(2)20-5-4-6-21(13-20)18(3)29-26(31)22-9-12-25-24(14-22)28-16-30(25)15-19-7-10-23(27)11-8-19;1-16(12-17-8-10-29-11-9-17)26-23(28)19-4-7-22-21(13-19)25-15-27(22)14-18-2-5-20(24)6-3-18;20-16-4-1-13(2-5-16)9-23-12-22-17-7-15(3-6-18(17)23)19(24)21-8-14-10-25-11-14;1-25-10-2-9-21-19(24)15-5-8-18-17(11-15)22-13-23(18)12-14-3-6-16(20)7-4-14;20-16-6-3-14(4-7-16)11-23-12-22-17-9-15(5-8-18(17)23)19(24)21-10-13-1-2-13/h4-14,16-17H,15H2,1-3H3,(H,29,32)(H,33,34);4-14,16-18H,15H2,1-3H3,(H,29,31);2-7,13,15-17H,8-12,14H2,1H3,(H,26,28);1-7,12,14H,8-11H2,(H,21,24);3-8,11,13H,2,9-10,12H2,1H3,(H,21,24);3-9,12-13H,1-2,10-11H2,(H,21,24)/t16-,17+;18-;16-;;;/m000.../s1
InChIKeyHQLCDJVXVYIOSR-PGGGWPRBSA-N
MW2433.82 g/mol
LogP27.02
Rot. Bonds37

About (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide

(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide (PubChem CID 158557212) has the molecular formula C133H134BrCl5N18O12 and a molecular weight of 2433.82 g/mol. Its IUPAC name is (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide
PubChem CID158557212
Molecular FormulaC133H134BrCl5N18O12
Molecular Weight2433.82 g/mol
Exact Mass2428.81
IUPAC Name(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide
SMILESCC(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)ncn3Cc2ccc(Cl)cc2)c1.COCCCNC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.C[C@@H](CC1CCOCC1)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.Cc1nc2cc(C(=O)N[C@@H](C)c3cccc(Br)c3)ccc2n1Cc1cccc(O[C@H](C)C(=O)O)c1.O=C(NCC1CC1)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.O=C(NCC1COC1)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H26BrN3O4.C26H26ClN3O.C23H26ClN3O2.C19H18ClN3O2.C19H20ClN3O2.C19H18ClN3O/c1-16(20-7-5-8-22(28)13-20)29-26(32)21-10-11-25-24(14-21)30-18(3)31(25)15-19-6-4-9-23(12-19)35-17(2)27(33)34;1-17(2)20-5-4-6-21(13-20)18(3)29-26(31)22-9-12-25-24(14-22)28-16-30(25)15-19-7-10-23(27)11-8-19;1-16(12-17-8-10-29-11-9-17)26-23(28)19-4-7-22-21(13-19)25-15-27(22)14-18-2-5-20(24)6-3-18;20-16-4-1-13(2-5-16)9-23-12-22-17-7-15(3-6-18(17)23)19(24)21-8-14-10-25-11-14;1-25-10-2-9-21-19(24)15-5-8-18-17(11-15)22-13-23(18)12-14-3-6-16(20)7-4-14;20-16-6-3-14(4-7-16)11-23-12-22-17-9-15(5-8-18(17)23)19(24)21-10-13-1-2-13/h4-14,16-17H,15H2,1-3H3,(H,29,32)(H,33,34);4-14,16-18H,15H2,1-3H3,(H,29,31);2-7,13,15-17H,8-12,14H2,1H3,(H,26,28);1-7,12,14H,8-11H2,(H,21,24);3-8,11,13H,2,9-10,12H2,1H3,(H,21,24);3-9,12-13H,1-2,10-11H2,(H,21,24)/t16-,17+;18-;16-;;;/m000.../s1
InChIKeyHQLCDJVXVYIOSR-PGGGWPRBSA-N
XLogP27.02
TPSA355.74 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002433.82
LogP ≤ 527.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide (CID 158557212) is (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide is CC(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)ncn3Cc2ccc(Cl)cc2)c1.COCCCNC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.C[C@@H](CC1CCOCC1)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.Cc1nc2cc(C(=O)N[C@@H](C)c3cccc(Br)c3)ccc2n1Cc1cccc(O[C@H](C)C(=O)O)c1.O=C(NCC1CC1)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.O=C(NCC1COC1)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide?
The InChIKey is HQLCDJVXVYIOSR-PGGGWPRBSA-N. The full InChI is InChI=1S/C27H26BrN3O4.C26H26ClN3O.C23H26ClN3O2.C19H18ClN3O2.C19H20ClN3O2.C19H18ClN3O/c1-16(20-7-5-8-22(28)13-20)29-26(32)21-10-11-25-24(14-21)30-18(3)31(25)15-19-6-4-9-23(12-19)35-17(2)27(33)34;1-17(2)20-5-4-6-21(13-20)18(3)29-26(31)22-9-12-25-24(14-22)28-16-30(25)15-19-7-10-23(27)11-8-19;1-16(12-17-8-10-29-11-9-17)26-23(28)19-4-7-22-21(13-19)25-15-27(22)14-18-2-5-20(24)6-3-18;20-16-4-1-13(2-5-16)9-23-12-22-17-7-15(3-6-18(17)23)19(24)21-8-14-10-25-11-14;1-25-10-2-9-21-19(24)15-5-8-18-17(11-15)22-13-23(18)12-14-3-6-16(20)7-4-14;20-16-6-3-14(4-7-16)11-23-12-22-17-9-15(5-8-18(17)23)19(24)21-10-13-1-2-13/h4-14,16-17H,15H2,1-3H3,(H,29,32)(H,33,34);4-14,16-18H,15H2,1-3H3,(H,29,31);2-7,13,15-17H,8-12,14H2,1H3,(H,26,28);1-7,12,14H,8-11H2,(H,21,24);3-8,11,13H,2,9-10,12H2,1H3,(H,21,24);3-9,12-13H,1-2,10-11H2,(H,21,24)/t16-,17+;18-;16-;;;/m000.../s1.
What are the key properties of (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide?
(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 2433.82 g/mol, XLogP of 27.02, 37 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid;1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(oxan-4-yl)propan-2-yl]benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-(oxetan-3-ylmethyl)benzimidazole-5-carboxamide;1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 158557212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).