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

C42H55FN8O5 — CID 69010905

IUPAC(2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(CC)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)O)[C@@H](C)C3)c2)c1
InChIInChI=1S/C42H55FN8O5/c1-6-36-33(37(47-31-14-18-56-19-15-31)34-24-46-51(8-3)38(34)48-36)23-45-40(53)42(5,7-2)39(52)44-22-28-12-13-35(43)32(21-28)30-11-9-10-29(20-30)26-49-16-17-50(41(54)55)27(4)25-49/h9-13,20-21,24,27,31H,6-8,14-19,22-23,25-26H2,1-5H3,(H,44,52)(H,45,53)(H,47,48)(H,54,55)/t27-,42?/m0/s1
InChIKeyDRKSRMXHIWLMMM-VPZSCDLMSA-N
MW770.95 g/mol
LogP5.94
Rot. Bonds14

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

(2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 69010905) has the molecular formula C42H55FN8O5 and a molecular weight of 770.95 g/mol. Its IUPAC name is (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID69010905
Molecular FormulaC42H55FN8O5
Molecular Weight770.95 g/mol
Exact Mass770.43
IUPAC Name(2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(CC)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)O)[C@@H](C)C3)c2)c1
InChIInChI=1S/C42H55FN8O5/c1-6-36-33(37(47-31-14-18-56-19-15-31)34-24-46-51(8-3)38(34)48-36)23-45-40(53)42(5,7-2)39(52)44-22-28-12-13-35(43)32(21-28)30-11-9-10-29(20-30)26-49-16-17-50(41(54)55)27(4)25-49/h9-13,20-21,24,27,31H,6-8,14-19,22-23,25-26H2,1-5H3,(H,44,52)(H,45,53)(H,47,48)(H,54,55)/t27-,42?/m0/s1
InChIKeyDRKSRMXHIWLMMM-VPZSCDLMSA-N
XLogP5.94
TPSA153.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 69010905) is (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(CC)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)O)[C@@H](C)C3)c2)c1.
What is the InChIKey of (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is DRKSRMXHIWLMMM-VPZSCDLMSA-N. The full InChI is InChI=1S/C42H55FN8O5/c1-6-36-33(37(47-31-14-18-56-19-15-31)34-24-46-51(8-3)38(34)48-36)23-45-40(53)42(5,7-2)39(52)44-22-28-12-13-35(43)32(21-28)30-11-9-10-29(20-30)26-49-16-17-50(41(54)55)27(4)25-49/h9-13,20-21,24,27,31H,6-8,14-19,22-23,25-26H2,1-5H3,(H,44,52)(H,45,53)(H,47,48)(H,54,55)/t27-,42?/m0/s1.
What are the key properties of (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 770.95 g/mol, XLogP of 5.94, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69010905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).