tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate

C30H42N6O4 — CID 86730210

IUPACtert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC4CN(C(=O)OC(C)(C)C)C4C3)cc2)n1
InChIInChI=1S/C30H42N6O4/c1-19(2)25-18-39-29(38)36(25)26-11-13-31-27(33-26)32-20(3)22-9-7-21(8-10-22)15-34-14-12-23-16-35(24(23)17-34)28(37)40-30(4,5)6/h7-11,13,19-20,23-25H,12,14-18H2,1-6H3,(H,31,32,33)/t20-,23?,24?,25+/m0/s1
InChIKeyJGOYBCZJFUTGRS-SHSPXAOASA-N
MW550.70 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate

tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate (PubChem CID 86730210) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
PubChem CID86730210
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Nametert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC4CN(C(=O)OC(C)(C)C)C4C3)cc2)n1
InChIInChI=1S/C30H42N6O4/c1-19(2)25-18-39-29(38)36(25)26-11-13-31-27(33-26)32-20(3)22-9-7-21(8-10-22)15-34-14-12-23-16-35(24(23)17-34)28(37)40-30(4,5)6/h7-11,13,19-20,23-25H,12,14-18H2,1-6H3,(H,31,32,33)/t20-,23?,24?,25+/m0/s1
InChIKeyJGOYBCZJFUTGRS-SHSPXAOASA-N
XLogP5.07
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate (CID 86730210) is tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC4CN(C(=O)OC(C)(C)C)C4C3)cc2)n1.
What is the InChIKey of tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
The InChIKey is JGOYBCZJFUTGRS-SHSPXAOASA-N. The full InChI is InChI=1S/C30H42N6O4/c1-19(2)25-18-39-29(38)36(25)26-11-13-31-27(33-26)32-20(3)22-9-7-21(8-10-22)15-34-14-12-23-16-35(24(23)17-34)28(37)40-30(4,5)6/h7-11,13,19-20,23-25H,12,14-18H2,1-6H3,(H,31,32,33)/t20-,23?,24?,25+/m0/s1.
What are the key properties of tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate?
tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate is sourced from PubChem (CID 86730210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).