N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C46H57N13O7S — CID 155041548

IUPACN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)C4CC4)CC3)c21
InChIInChI=1S/C46H57N13O7S/c1-6-31-39(67-27(4)49-31)43(63)53-46-50-32-22-29(40(47)60)24-35(65-5)37(32)57(46)14-8-9-15-58-38-33(51-45(58)52-42(62)34-21-26(3)54-59(34)7-2)23-30(41(48)61)25-36(38)66-20-10-13-55-16-18-56(19-17-55)44(64)28-11-12-28/h8-9,21-25,28,42,62H,6-7,10-20H2,1-5H3,(H2,47,60)(H2,48,61)(H,51,52)(H,50,53,63)/b9-8+
InChIKeyZCNFVCJIIAMOBE-CMDGGOBGSA-N
MW936.11 g/mol
LogP4.38
Rot. Bonds20

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155041548) has the molecular formula C46H57N13O7S and a molecular weight of 936.11 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155041548
Molecular FormulaC46H57N13O7S
Molecular Weight936.11 g/mol
Exact Mass935.42
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)C4CC4)CC3)c21
InChIInChI=1S/C46H57N13O7S/c1-6-31-39(67-27(4)49-31)43(63)53-46-50-32-22-29(40(47)60)24-35(65-5)37(32)57(46)14-8-9-15-58-38-33(51-45(58)52-42(62)34-21-26(3)54-59(34)7-2)23-30(41(48)61)25-36(38)66-20-10-13-55-16-18-56(19-17-55)44(64)28-11-12-28/h8-9,21-25,28,42,62H,6-7,10-20H2,1-5H3,(H2,47,60)(H2,48,61)(H,51,52)(H,50,53,63)/b9-8+
InChIKeyZCNFVCJIIAMOBE-CMDGGOBGSA-N
XLogP4.38
TPSA255.90 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.11
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 155041548) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)C4CC4)CC3)c21.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZCNFVCJIIAMOBE-CMDGGOBGSA-N. The full InChI is InChI=1S/C46H57N13O7S/c1-6-31-39(67-27(4)49-31)43(63)53-46-50-32-22-29(40(47)60)24-35(65-5)37(32)57(46)14-8-9-15-58-38-33(51-45(58)52-42(62)34-21-26(3)54-59(34)7-2)23-30(41(48)61)25-36(38)66-20-10-13-55-16-18-56(19-17-55)44(64)28-11-12-28/h8-9,21-25,28,42,62H,6-7,10-20H2,1-5H3,(H2,47,60)(H2,48,61)(H,51,52)(H,50,53,63)/b9-8+.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 936.11 g/mol, XLogP of 4.38, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]propoxy]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155041548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).