4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C53H61BCl2N6O9 — CID 162221730

IUPAC4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-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(Oc2ccc(C(=O)NCCC34OB(C(CC(=O)CNC(=O)c5cc(Cl)ccc5Cl)CC(C)C)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1
InChIInChI=1S/C53H61BCl2N6O9/c1-8-57-51(68)48-61-60-47(41-26-39(30(4)5)43(64)27-44(41)65)62(48)35-12-16-38(17-13-35)69-37-14-9-31(10-15-37)49(66)58-20-19-53-45-22-32(52(45,6)7)23-46(53)70-54(71-53)33(21-29(2)3)24-36(63)28-59-50(67)40-25-34(55)11-18-42(40)56/h9-18,25-27,29-30,32-33,45-46,64-65H,8,19-24,28H2,1-7H3,(H,57,68)(H,58,66)(H,59,67)/t32-,33?,45-,46-,53?/m0/s1
InChIKeyCHNNATAASBIHAD-GQPOUFTKSA-N
MW1007.82 g/mol
LogP9.95
Rot. Bonds19

About 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 162221730) has the molecular formula C53H61BCl2N6O9 and a molecular weight of 1007.82 g/mol. Its IUPAC name is 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID162221730
Molecular FormulaC53H61BCl2N6O9
Molecular Weight1007.82 g/mol
Exact Mass1006.40
IUPAC Name4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-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(Oc2ccc(C(=O)NCCC34OB(C(CC(=O)CNC(=O)c5cc(Cl)ccc5Cl)CC(C)C)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1
InChIInChI=1S/C53H61BCl2N6O9/c1-8-57-51(68)48-61-60-47(41-26-39(30(4)5)43(64)27-44(41)65)62(48)35-12-16-38(17-13-35)69-37-14-9-31(10-15-37)49(66)58-20-19-53-45-22-32(52(45,6)7)23-46(53)70-54(71-53)33(21-29(2)3)24-36(63)28-59-50(67)40-25-34(55)11-18-42(40)56/h9-18,25-27,29-30,32-33,45-46,64-65H,8,19-24,28H2,1-7H3,(H,57,68)(H,58,66)(H,59,67)/t32-,33?,45-,46-,53?/m0/s1
InChIKeyCHNNATAASBIHAD-GQPOUFTKSA-N
XLogP9.95
TPSA203.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.82
LogP ≤ 59.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1R)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 137529656
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide
CID 136969669
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
CID 136969872
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide
CID 136969873
4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 136969877
4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137102418
4-[4-[4-[2-[(1R,2S,3R,5R)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137102419
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-(1,2-dihydroxy-4,5,5-trimethylcyclohexyl)ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
CID 137119436
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
4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 140767447
N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 140767453
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1S,2S,4S)-1,2-dihydroxy-4,5,5-trimethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
CID 144897374

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 162221730) is 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-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(Oc2ccc(C(=O)NCCC34OB(C(CC(=O)CNC(=O)c5cc(Cl)ccc5Cl)CC(C)C)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is CHNNATAASBIHAD-GQPOUFTKSA-N. The full InChI is InChI=1S/C53H61BCl2N6O9/c1-8-57-51(68)48-61-60-47(41-26-39(30(4)5)43(64)27-44(41)65)62(48)35-12-16-38(17-13-35)69-37-14-9-31(10-15-37)49(66)58-20-19-53-45-22-32(52(45,6)7)23-46(53)70-54(71-53)33(21-29(2)3)24-36(63)28-59-50(67)40-25-34(55)11-18-42(40)56/h9-18,25-27,29-30,32-33,45-46,64-65H,8,19-24,28H2,1-7H3,(H,57,68)(H,58,66)(H,59,67)/t32-,33?,45-,46-,53?/m0/s1.
What are the key properties of 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 1007.82 g/mol, XLogP of 9.95, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162221730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).