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

C48H60N8O5 — CID 67006260

IUPAC(2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCN(C(=O)O)[C@@](C)(C(C)(C)C)C4)c3)c2)c1
InChIInChI=1S/C48H60N8O5/c1-7-41-39(42(52-38-18-22-61-23-19-38)40-29-51-56(8-2)43(40)53-41)28-50-45(58)37-17-11-16-36(26-37)44(57)49-27-32-12-9-14-34(24-32)35-15-10-13-33(25-35)30-54-20-21-55(46(59)60)48(6,31-54)47(3,4)5/h9-17,24-26,29,38H,7-8,18-23,27-28,30-31H2,1-6H3,(H,49,57)(H,50,58)(H,52,53)(H,59,60)/t48-/m1/s1
InChIKeyYCIDUYQHZSLMCK-QSCHNALKSA-N
MW829.06 g/mol
LogP7.73
Rot. Bonds13

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

(2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67006260) has the molecular formula C48H60N8O5 and a molecular weight of 829.06 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID67006260
Molecular FormulaC48H60N8O5
Molecular Weight829.06 g/mol
Exact Mass828.47
IUPAC Name(2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCN(C(=O)O)[C@@](C)(C(C)(C)C)C4)c3)c2)c1
InChIInChI=1S/C48H60N8O5/c1-7-41-39(42(52-38-18-22-61-23-19-38)40-29-51-56(8-2)43(40)53-41)28-50-45(58)37-17-11-16-36(26-37)44(57)49-27-32-12-9-14-34(24-32)35-15-10-13-33(25-35)30-54-20-21-55(46(59)60)48(6,31-54)47(3,4)5/h9-17,24-26,29,38H,7-8,18-23,27-28,30-31H2,1-6H3,(H,49,57)(H,50,58)(H,52,53)(H,59,60)/t48-/m1/s1
InChIKeyYCIDUYQHZSLMCK-QSCHNALKSA-N
XLogP7.73
TPSA153.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 67006260) is (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCN(C(=O)O)[C@@](C)(C(C)(C)C)C4)c3)c2)c1.
What is the InChIKey of (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is YCIDUYQHZSLMCK-QSCHNALKSA-N. The full InChI is InChI=1S/C48H60N8O5/c1-7-41-39(42(52-38-18-22-61-23-19-38)40-29-51-56(8-2)43(40)53-41)28-50-45(58)37-17-11-16-36(26-37)44(57)49-27-32-12-9-14-34(24-32)35-15-10-13-33(25-35)30-54-20-21-55(46(59)60)48(6,31-54)47(3,4)5/h9-17,24-26,29,38H,7-8,18-23,27-28,30-31H2,1-6H3,(H,49,57)(H,50,58)(H,52,53)(H,59,60)/t48-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 829.06 g/mol, XLogP of 7.73, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67006260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).