(1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C48H57FN8O5 — CID 67006729

IUPAC(1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@]5(C(C)(C)C)C[C@H]4CN5C(=O)O)c3)c2)c1
InChIInChI=1S/C48H57FN8O5/c1-6-41-38(42(53-35-16-18-62-19-17-35)39-26-52-57(7-2)43(39)54-41)25-51-45(59)34-13-9-12-33(22-34)44(58)50-24-30-14-15-40(49)37(21-30)32-11-8-10-31(20-32)27-55-29-48(47(3,4)5)23-36(55)28-56(48)46(60)61/h8-15,20-22,26,35-36H,6-7,16-19,23-25,27-29H2,1-5H3,(H,50,58)(H,51,59)(H,53,54)(H,60,61)/t36-,48+/m0/s1
InChIKeyZHCHXNHWFVOJLQ-BZNVILDOSA-N
MW845.03 g/mol
LogP7.62
Rot. Bonds13

About (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67006729) has the molecular formula C48H57FN8O5 and a molecular weight of 845.03 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67006729
Molecular FormulaC48H57FN8O5
Molecular Weight845.03 g/mol
Exact Mass844.44
IUPAC Name(1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@]5(C(C)(C)C)C[C@H]4CN5C(=O)O)c3)c2)c1
InChIInChI=1S/C48H57FN8O5/c1-6-41-38(42(53-35-16-18-62-19-17-35)39-26-52-57(7-2)43(39)54-41)25-51-45(59)34-13-9-12-33(22-34)44(58)50-24-30-14-15-40(49)37(21-30)32-11-8-10-31(20-32)27-55-29-48(47(3,4)5)23-36(55)28-56(48)46(60)61/h8-15,20-22,26,35-36H,6-7,16-19,23-25,27-29H2,1-5H3,(H,50,58)(H,51,59)(H,53,54)(H,60,61)/t36-,48+/m0/s1
InChIKeyZHCHXNHWFVOJLQ-BZNVILDOSA-N
XLogP7.62
TPSA153.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67006729) is (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4C[C@@]5(C(C)(C)C)C[C@H]4CN5C(=O)O)c3)c2)c1.
What is the InChIKey of (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZHCHXNHWFVOJLQ-BZNVILDOSA-N. The full InChI is InChI=1S/C48H57FN8O5/c1-6-41-38(42(53-35-16-18-62-19-17-35)39-26-52-57(7-2)43(39)54-41)25-51-45(59)34-13-9-12-33(22-34)44(58)50-24-30-14-15-40(49)37(21-30)32-11-8-10-31(20-32)27-55-29-48(47(3,4)5)23-36(55)28-56(48)46(60)61/h8-15,20-22,26,35-36H,6-7,16-19,23-25,27-29H2,1-5H3,(H,50,58)(H,51,59)(H,53,54)(H,60,61)/t36-,48+/m0/s1.
What are the key properties of (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 845.03 g/mol, XLogP of 7.62, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butyl-5-[[3-[5-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67006729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).