benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C48H44N6O8S — CID 70547987

IUPACbenzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H](NC(=O)C(C(=O)OC(c2ccccc2)c2ccccc2)c2ccccc2)[C@H]1OCC(=O)CSc1nnnn1C
InChIInChI=1S/C48H44N6O8S/c1-31(2)40(47(59)62-42(35-25-15-7-16-26-35)36-27-17-8-18-28-36)54-44(57)39(45(54)60-29-37(55)30-63-48-50-51-52-53(48)3)49-43(56)38(32-19-9-4-10-20-32)46(58)61-41(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h4-28,38-39,41-42,45H,29-30H2,1-3H3,(H,49,56)/t38?,39-,45-/m1/s1
InChIKeyGUDZQKKARWBTDQ-ZUBWMVQYSA-N
MW864.98 g/mol
LogP6.28
Rot. Bonds18

About benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 70547987) has the molecular formula C48H44N6O8S and a molecular weight of 864.98 g/mol. Its IUPAC name is benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID70547987
Molecular FormulaC48H44N6O8S
Molecular Weight864.98 g/mol
Exact Mass864.29
IUPAC Namebenzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H](NC(=O)C(C(=O)OC(c2ccccc2)c2ccccc2)c2ccccc2)[C@H]1OCC(=O)CSc1nnnn1C
InChIInChI=1S/C48H44N6O8S/c1-31(2)40(47(59)62-42(35-25-15-7-16-26-35)36-27-17-8-18-28-36)54-44(57)39(45(54)60-29-37(55)30-63-48-50-51-52-53(48)3)49-43(56)38(32-19-9-4-10-20-32)46(58)61-41(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h4-28,38-39,41-42,45H,29-30H2,1-3H3,(H,49,56)/t38?,39-,45-/m1/s1
InChIKeyGUDZQKKARWBTDQ-ZUBWMVQYSA-N
XLogP6.28
TPSA171.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.98
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 70547987) is benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H](NC(=O)C(C(=O)OC(c2ccccc2)c2ccccc2)c2ccccc2)[C@H]1OCC(=O)CSc1nnnn1C.
What is the InChIKey of benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is GUDZQKKARWBTDQ-ZUBWMVQYSA-N. The full InChI is InChI=1S/C48H44N6O8S/c1-31(2)40(47(59)62-42(35-25-15-7-16-26-35)36-27-17-8-18-28-36)54-44(57)39(45(54)60-29-37(55)30-63-48-50-51-52-53(48)3)49-43(56)38(32-19-9-4-10-20-32)46(58)61-41(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h4-28,38-39,41-42,45H,29-30H2,1-3H3,(H,49,56)/t38?,39-,45-/m1/s1.
What are the key properties of benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 864.98 g/mol, XLogP of 6.28, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 70547987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).