tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate

C23H30N4O5 — CID 138706498

IUPACtert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate
SMILESC=CCON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N4O5/c1-6-11-31-27-18-12-15(2)19(26(14-18)22(27)30)20(28)25-17-9-7-16(8-10-17)13-24-21(29)32-23(3,4)5/h6-10,12,18-19H,1,11,13-14H2,2-5H3,(H,24,29)(H,25,28)/t18-,19+/m1/s1
InChIKeyMEAQUSVAFLAUKN-MOPGFXCFSA-N
MW442.52 g/mol
LogP3.20
Rot. Bonds7

About tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 138706498) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate
PubChem CID138706498
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nametert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate
SMILESC=CCON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N4O5/c1-6-11-31-27-18-12-15(2)19(26(14-18)22(27)30)20(28)25-17-9-7-16(8-10-17)13-24-21(29)32-23(3,4)5/h6-10,12,18-19H,1,11,13-14H2,2-5H3,(H,24,29)(H,25,28)/t18-,19+/m1/s1
InChIKeyMEAQUSVAFLAUKN-MOPGFXCFSA-N
XLogP3.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate (CID 138706498) is tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate is C=CCON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate?
The InChIKey is MEAQUSVAFLAUKN-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-6-11-31-27-18-12-15(2)19(26(14-18)22(27)30)20(28)25-17-9-7-16(8-10-17)13-24-21(29)32-23(3,4)5/h6-10,12,18-19H,1,11,13-14H2,2-5H3,(H,24,29)(H,25,28)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 138706498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).