2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid

C40H37ClN6O10S — CID 88750645

IUPAC2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid
SMILESCOC1(NC(=O)C(C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OCc3ccccc3)cc2)C(=O)N(C(Cl)C(=O)O)C1OCC(=O)CSc1nnnn1C
InChIInChI=1S/C40H37ClN6O10S/c1-46-39(43-44-45-46)58-24-29(48)23-56-38-40(54-2,37(53)47(38)33(41)35(50)51)42-34(49)31(26-18-20-30(21-19-26)55-22-25-12-6-3-7-13-25)36(52)57-32(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,31-33,38H,22-24H2,1-2H3,(H,42,49)(H,50,51)
InChIKeyREENSHXOOYBAHD-UHFFFAOYSA-N
MW829.29 g/mol
LogP3.86
Rot. Bonds19

About 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid

2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid (PubChem CID 88750645) has the molecular formula C40H37ClN6O10S and a molecular weight of 829.29 g/mol. Its IUPAC name is 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid.

Molecular Properties

Compound Name2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid
PubChem CID88750645
Molecular FormulaC40H37ClN6O10S
Molecular Weight829.29 g/mol
Exact Mass828.20
IUPAC Name2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid
SMILESCOC1(NC(=O)C(C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OCc3ccccc3)cc2)C(=O)N(C(Cl)C(=O)O)C1OCC(=O)CSc1nnnn1C
InChIInChI=1S/C40H37ClN6O10S/c1-46-39(43-44-45-46)58-24-29(48)23-56-38-40(54-2,37(53)47(38)33(41)35(50)51)42-34(49)31(26-18-20-30(21-19-26)55-22-25-12-6-3-7-13-25)36(52)57-32(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,31-33,38H,22-24H2,1-2H3,(H,42,49)(H,50,51)
InChIKeyREENSHXOOYBAHD-UHFFFAOYSA-N
XLogP3.86
TPSA201.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.29
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid?
The IUPAC name of 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid (CID 88750645) is 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid.
What is the SMILES notation for 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid?
The canonical SMILES for 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid is COC1(NC(=O)C(C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OCc3ccccc3)cc2)C(=O)N(C(Cl)C(=O)O)C1OCC(=O)CSc1nnnn1C.
What is the InChIKey of 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid?
The InChIKey is REENSHXOOYBAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN6O10S/c1-46-39(43-44-45-46)58-24-29(48)23-56-38-40(54-2,37(53)47(38)33(41)35(50)51)42-34(49)31(26-18-20-30(21-19-26)55-22-25-12-6-3-7-13-25)36(52)57-32(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,31-33,38H,22-24H2,1-2H3,(H,42,49)(H,50,51).
What are the key properties of 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid?
2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid has a molecular weight of 829.29 g/mol, XLogP of 3.86, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-benzhydryloxy-3-oxo-2-(4-phenylmethoxyphenyl)propanoyl]amino]-3-methoxy-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-2-chloroacetic acid is sourced from PubChem (CID 88750645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).