tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate

C42H57N7O9 — CID 166556096

IUPACtert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)COCCOCCOCCNC(=O)OC(C)(C)C)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C42H57N7O9/c1-30(32-9-7-6-8-10-32)25-35(51)48-18-15-42(54,16-19-48)28-49-29-45-36-37(39(49)52)46-47(5)38(36)33-13-11-31(12-14-33)26-44-34(50)27-57-24-23-56-22-21-55-20-17-43-40(53)58-41(2,3)4/h6-14,29-30,54H,15-28H2,1-5H3,(H,43,53)(H,44,50)/t30-/m1/s1
InChIKeyXDCFUHIRFAOOHP-SSEXGKCCSA-N
MW803.96 g/mol
LogP3.54
Rot. Bonds19

About tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166556096) has the molecular formula C42H57N7O9 and a molecular weight of 803.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID166556096
Molecular FormulaC42H57N7O9
Molecular Weight803.96 g/mol
Exact Mass803.42
IUPAC Nametert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)COCCOCCOCCNC(=O)OC(C)(C)C)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C42H57N7O9/c1-30(32-9-7-6-8-10-32)25-35(51)48-18-15-42(54,16-19-48)28-49-29-45-36-37(39(49)52)46-47(5)38(36)33-13-11-31(12-14-33)26-44-34(50)27-57-24-23-56-22-21-55-20-17-43-40(53)58-41(2,3)4/h6-14,29-30,54H,15-28H2,1-5H3,(H,43,53)(H,44,50)/t30-/m1/s1
InChIKeyXDCFUHIRFAOOHP-SSEXGKCCSA-N
XLogP3.54
TPSA188.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.96
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 166556096) is tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)COCCOCCOCCNC(=O)OC(C)(C)C)cc4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is XDCFUHIRFAOOHP-SSEXGKCCSA-N. The full InChI is InChI=1S/C42H57N7O9/c1-30(32-9-7-6-8-10-32)25-35(51)48-18-15-42(54,16-19-48)28-49-29-45-36-37(39(49)52)46-47(5)38(36)33-13-11-31(12-14-33)26-44-34(50)27-57-24-23-56-22-21-55-20-17-43-40(53)58-41(2,3)4/h6-14,29-30,54H,15-28H2,1-5H3,(H,43,53)(H,44,50)/t30-/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 803.96 g/mol, XLogP of 3.54, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166556096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).