4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C51H60BCl2N7O9 — CID 140767435

IUPAC4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)c3ccc(C4(C)OB([C@H](CC(C)C)NC(=O)CNC(=O)c5cc(Cl)ccc5Cl)OC4(C)C)cc3)CC2)cc1
InChIInChI=1S/C51H60BCl2N7O9/c1-9-55-48(66)46-59-58-45(39-26-37(30(4)5)41(62)27-42(39)63)61(46)34-15-17-35(18-16-34)68-36-20-22-60(23-21-36)49(67)31-10-12-32(13-11-31)51(8)50(6,7)69-52(70-51)43(24-29(2)3)57-44(64)28-56-47(65)38-25-33(53)14-19-40(38)54/h10-19,25-27,29-30,36,43,62-63H,9,20-24,28H2,1-8H3,(H,55,66)(H,56,65)(H,57,64)/t43-,51?/m0/s1
InChIKeyQGRCYRXZEYVMPO-HRVVZGNGSA-N
MW996.80 g/mol
LogP8.24
Rot. Bonds16

About 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 140767435) has the molecular formula C51H60BCl2N7O9 and a molecular weight of 996.80 g/mol. Its IUPAC name is 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID140767435
Molecular FormulaC51H60BCl2N7O9
Molecular Weight996.80 g/mol
Exact Mass995.39
IUPAC Name4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)c3ccc(C4(C)OB([C@H](CC(C)C)NC(=O)CNC(=O)c5cc(Cl)ccc5Cl)OC4(C)C)cc3)CC2)cc1
InChIInChI=1S/C51H60BCl2N7O9/c1-9-55-48(66)46-59-58-45(39-26-37(30(4)5)41(62)27-42(39)63)61(46)34-15-17-35(18-16-34)68-36-20-22-60(23-21-36)49(67)31-10-12-32(13-11-31)51(8)50(6,7)69-52(70-51)43(24-29(2)3)57-44(64)28-56-47(65)38-25-33(53)14-19-40(38)54/h10-19,25-27,29-30,36,43,62-63H,9,20-24,28H2,1-8H3,(H,55,66)(H,56,65)(H,57,64)/t43-,51?/m0/s1
InChIKeyQGRCYRXZEYVMPO-HRVVZGNGSA-N
XLogP8.24
TPSA206.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.80
LogP ≤ 58.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 140767435) is 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)c3ccc(C4(C)OB([C@H](CC(C)C)NC(=O)CNC(=O)c5cc(Cl)ccc5Cl)OC4(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QGRCYRXZEYVMPO-HRVVZGNGSA-N. The full InChI is InChI=1S/C51H60BCl2N7O9/c1-9-55-48(66)46-59-58-45(39-26-37(30(4)5)41(62)27-42(39)63)61(46)34-15-17-35(18-16-34)68-36-20-22-60(23-21-36)49(67)31-10-12-32(13-11-31)51(8)50(6,7)69-52(70-51)43(24-29(2)3)57-44(64)28-56-47(65)38-25-33(53)14-19-40(38)54/h10-19,25-27,29-30,36,43,62-63H,9,20-24,28H2,1-8H3,(H,55,66)(H,56,65)(H,57,64)/t43-,51?/m0/s1.
What are the key properties of 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 996.80 g/mol, XLogP of 8.24, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]benzoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 140767435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).