1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride

C220H264BBr2ClN32O19 — CID 163902910

IUPAC1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride
SMILESC.CCCC[C@H](C)CNC(=O)c1nc2cc(-c3ccc(OC)cc3)ccc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2cc(Br)ccc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2ccc(-c3ccc(OC)cc3)cc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2ccc(Br)cc2n1Cc1ccccc1.CO.CO.COc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2ccccc2)cc1.COc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2ccccc2)cc1.COc1ccc(-c2ccc3nc(C(=O)NC[C@@H](N)CCCN)n(Cc4ccccc4)c3c2)cc1.COc1ccc(-c2ccc3nc(C(=O)NC[C@@H](N)CCCN)n(Cc4ccccc4)c3c2)cc1.COc1ccc(B(O)O)cc1.Cl
InChIInChI=1S/2C29H33N3O2.4C27H31N5O2.2C22H26BrN3O.C7H9BO3.2CH4O.CH4.ClH/c1-4-5-9-21(2)19-30-29(33)28-31-26-18-24(23-12-15-25(34-3)16-13-23)14-17-27(26)32(28)20-22-10-7-6-8-11-22;1-4-5-9-21(2)19-30-29(33)28-31-26-17-14-24(23-12-15-25(34-3)16-13-23)18-27(26)32(28)20-22-10-7-6-8-11-22;2*1-34-23-12-9-20(10-13-23)21-11-14-25-24(16-21)31-26(27(33)30-17-22(29)8-5-15-28)32(25)18-19-6-3-2-4-7-19;2*1-34-23-12-9-20(10-13-23)21-11-14-24-25(16-21)32(18-19-6-3-2-4-7-19)26(31-24)27(33)30-17-22(29)8-5-15-28;1-3-4-8-16(2)14-24-22(27)21-25-19-13-18(23)11-12-20(19)26(21)15-17-9-6-5-7-10-17;1-3-4-8-16(2)14-24-22(27)21-25-19-12-11-18(23)13-20(19)26(21)15-17-9-6-5-7-10-17;1-11-7-4-2-6(3-5-7)8(9)10;2*1-2;;/h2*6-8,10-18,21H,4-5,9,19-20H2,1-3H3,(H,30,33);4*2-4,6-7,9-14,16,22H,5,8,15,17-18,28-29H2,1H3,(H,30,33);2*5-7,9-13,16H,3-4,8,14-15H2,1-2H3,(H,24,27);2-5,9-10H,1H3;2*2H,1H3;1H4;1H/t2*21-;4*22-;2*16-;;;;;/m00000000...../s1
InChIKeyYOHVMQBXCUYUQR-IGXCPJDTSA-N
MW3866.81 g/mol
LogP37.31
Rot. Bonds78

About 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride

1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride (PubChem CID 163902910) has the molecular formula C220H264BBr2ClN32O19 and a molecular weight of 3866.81 g/mol. Its IUPAC name is 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride.

Molecular Properties

Compound Name1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride
PubChem CID163902910
Molecular FormulaC220H264BBr2ClN32O19
Molecular Weight3866.81 g/mol
Exact Mass3861.88
IUPAC Name1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride
SMILESC.CCCC[C@H](C)CNC(=O)c1nc2cc(-c3ccc(OC)cc3)ccc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2cc(Br)ccc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2ccc(-c3ccc(OC)cc3)cc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2ccc(Br)cc2n1Cc1ccccc1.CO.CO.COc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2ccccc2)cc1.COc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2ccccc2)cc1.COc1ccc(-c2ccc3nc(C(=O)NC[C@@H](N)CCCN)n(Cc4ccccc4)c3c2)cc1.COc1ccc(-c2ccc3nc(C(=O)NC[C@@H](N)CCCN)n(Cc4ccccc4)c3c2)cc1.COc1ccc(B(O)O)cc1.Cl
InChIInChI=1S/2C29H33N3O2.4C27H31N5O2.2C22H26BrN3O.C7H9BO3.2CH4O.CH4.ClH/c1-4-5-9-21(2)19-30-29(33)28-31-26-18-24(23-12-15-25(34-3)16-13-23)14-17-27(26)32(28)20-22-10-7-6-8-11-22;1-4-5-9-21(2)19-30-29(33)28-31-26-17-14-24(23-12-15-25(34-3)16-13-23)18-27(26)32(28)20-22-10-7-6-8-11-22;2*1-34-23-12-9-20(10-13-23)21-11-14-25-24(16-21)31-26(27(33)30-17-22(29)8-5-15-28)32(25)18-19-6-3-2-4-7-19;2*1-34-23-12-9-20(10-13-23)21-11-14-24-25(16-21)32(18-19-6-3-2-4-7-19)26(31-24)27(33)30-17-22(29)8-5-15-28;1-3-4-8-16(2)14-24-22(27)21-25-19-13-18(23)11-12-20(19)26(21)15-17-9-6-5-7-10-17;1-3-4-8-16(2)14-24-22(27)21-25-19-12-11-18(23)13-20(19)26(21)15-17-9-6-5-7-10-17;1-11-7-4-2-6(3-5-7)8(9)10;2*1-2;;/h2*6-8,10-18,21H,4-5,9,19-20H2,1-3H3,(H,30,33);4*2-4,6-7,9-14,16,22H,5,8,15,17-18,28-29H2,1H3,(H,30,33);2*5-7,9-13,16H,3-4,8,14-15H2,1-2H3,(H,24,27);2-5,9-10H,1H3;2*2H,1H3;1H4;1H/t2*21-;4*22-;2*16-;;;;;/m00000000...../s1
InChIKeyYOHVMQBXCUYUQR-IGXCPJDTSA-N
XLogP37.31
TPSA729.05 Ų
H-Bond Donors20
H-Bond Acceptors43
Rotatable Bonds78
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003866.81
LogP ≤ 537.31
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride?
The IUPAC name of 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride (CID 163902910) is 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride.
What is the SMILES notation for 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride?
The canonical SMILES for 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride is C.CCCC[C@H](C)CNC(=O)c1nc2cc(-c3ccc(OC)cc3)ccc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2cc(Br)ccc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2ccc(-c3ccc(OC)cc3)cc2n1Cc1ccccc1.CCCC[C@H](C)CNC(=O)c1nc2ccc(Br)cc2n1Cc1ccccc1.CO.CO.COc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2ccccc2)cc1.COc1ccc(-c2ccc3c(c2)nc(C(=O)NC[C@@H](N)CCCN)n3Cc2ccccc2)cc1.COc1ccc(-c2ccc3nc(C(=O)NC[C@@H](N)CCCN)n(Cc4ccccc4)c3c2)cc1.COc1ccc(-c2ccc3nc(C(=O)NC[C@@H](N)CCCN)n(Cc4ccccc4)c3c2)cc1.COc1ccc(B(O)O)cc1.Cl.
What is the InChIKey of 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride?
The InChIKey is YOHVMQBXCUYUQR-IGXCPJDTSA-N. The full InChI is InChI=1S/2C29H33N3O2.4C27H31N5O2.2C22H26BrN3O.C7H9BO3.2CH4O.CH4.ClH/c1-4-5-9-21(2)19-30-29(33)28-31-26-18-24(23-12-15-25(34-3)16-13-23)14-17-27(26)32(28)20-22-10-7-6-8-11-22;1-4-5-9-21(2)19-30-29(33)28-31-26-17-14-24(23-12-15-25(34-3)16-13-23)18-27(26)32(28)20-22-10-7-6-8-11-22;2*1-34-23-12-9-20(10-13-23)21-11-14-25-24(16-21)31-26(27(33)30-17-22(29)8-5-15-28)32(25)18-19-6-3-2-4-7-19;2*1-34-23-12-9-20(10-13-23)21-11-14-24-25(16-21)32(18-19-6-3-2-4-7-19)26(31-24)27(33)30-17-22(29)8-5-15-28;1-3-4-8-16(2)14-24-22(27)21-25-19-13-18(23)11-12-20(19)26(21)15-17-9-6-5-7-10-17;1-3-4-8-16(2)14-24-22(27)21-25-19-12-11-18(23)13-20(19)26(21)15-17-9-6-5-7-10-17;1-11-7-4-2-6(3-5-7)8(9)10;2*1-2;;/h2*6-8,10-18,21H,4-5,9,19-20H2,1-3H3,(H,30,33);4*2-4,6-7,9-14,16,22H,5,8,15,17-18,28-29H2,1H3,(H,30,33);2*5-7,9-13,16H,3-4,8,14-15H2,1-2H3,(H,24,27);2-5,9-10H,1H3;2*2H,1H3;1H4;1H/t2*21-;4*22-;2*16-;;;;;/m00000000...../s1.
What are the key properties of 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride?
1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride has a molecular weight of 3866.81 g/mol, XLogP of 37.31, 78 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-bromo-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-5-(4-methoxyphenyl)benzimidazole-2-carboxamide);bis(1-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-methoxyphenyl)benzimidazole-2-carboxamide);1-benzyl-5-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;1-benzyl-6-(4-methoxyphenyl)-N-[(2S)-2-methylhexyl]benzimidazole-2-carboxamide;methane;methanol;(4-methoxyphenyl)boronic acid;hydrochloride is sourced from PubChem (CID 163902910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).