benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate

C29H26N2O4 — CID 12911988

IUPACbenzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(Cc3ccccc3)O[C@@H]21
InChIInChI=1S/C29H26N2O4/c1-19(2)25(29(33)35-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)34-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3/t24-,25+,28-/m0/s1
InChIKeyYSOWQLCYIGLSOP-OARDWFSCSA-N
MW466.54 g/mol
LogP4.47
Rot. Bonds8

About benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate

benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate (PubChem CID 12911988) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
PubChem CID12911988
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Namebenzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(Cc3ccccc3)O[C@@H]21
InChIInChI=1S/C29H26N2O4/c1-19(2)25(29(33)35-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)34-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3/t24-,25+,28-/m0/s1
InChIKeyYSOWQLCYIGLSOP-OARDWFSCSA-N
XLogP4.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate with MolForge

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Related Compounds

methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
CID 13044379
benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 15406088
benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate
CID 70594815
benzhydryl 3-(chloromethyl)-3,4-dihydroxy-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)butanoate
CID 131667601
benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 20569485
benzhydryl 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 13276947
benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 10816112
(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
CID 22816221
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl acetate;hydrazine
CID 122610283
methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate?
The IUPAC name of benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate (CID 12911988) is benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate.
What is the SMILES notation for benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate?
The canonical SMILES for benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate is C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(Cc3ccccc3)O[C@@H]21.
What is the InChIKey of benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate?
The InChIKey is YSOWQLCYIGLSOP-OARDWFSCSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-19(2)25(29(33)35-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)34-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3/t24-,25+,28-/m0/s1.
What are the key properties of benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate?
benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate has a molecular weight of 466.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 12911988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).