(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate

C39H55N2O7PS — CID 18396290

IUPAC(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
SMILESCCCCP(CCCC)(CCCC)=C(C(=O)OCc1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1SCC(=O)C1CCCO1
InChIInChI=1S/C39H55N2O7PS/c1-5-8-23-49(24-9-6-2,25-10-7-3)37(39(45)48-27-30-18-20-31(46-4)21-19-30)41-36(44)35(40-34(43)26-29-15-12-11-13-16-29)38(41)50-28-32(42)33-17-14-22-47-33/h11-13,15-16,18-21,33,35,38H,5-10,14,17,22-28H2,1-4H3,(H,40,43)/t33?,35-,38-/m1/s1
InChIKeyBEIPNRKCUQDHDN-VCVQBNGVSA-N
MW726.92 g/mol
LogP6.66
Rot. Bonds21

About (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate

(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate (PubChem CID 18396290) has the molecular formula C39H55N2O7PS and a molecular weight of 726.92 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
PubChem CID18396290
Molecular FormulaC39H55N2O7PS
Molecular Weight726.92 g/mol
Exact Mass726.35
IUPAC Name(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
SMILESCCCCP(CCCC)(CCCC)=C(C(=O)OCc1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1SCC(=O)C1CCCO1
InChIInChI=1S/C39H55N2O7PS/c1-5-8-23-49(24-9-6-2,25-10-7-3)37(39(45)48-27-30-18-20-31(46-4)21-19-30)41-36(44)35(40-34(43)26-29-15-12-11-13-16-29)38(41)50-28-32(42)33-17-14-22-47-33/h11-13,15-16,18-21,33,35,38H,5-10,14,17,22-28H2,1-4H3,(H,40,43)/t33?,35-,38-/m1/s1
InChIKeyBEIPNRKCUQDHDN-VCVQBNGVSA-N
XLogP6.66
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate (CID 18396290) is (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate is CCCCP(CCCC)(CCCC)=C(C(=O)OCc1ccc(OC)cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1SCC(=O)C1CCCO1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
The InChIKey is BEIPNRKCUQDHDN-VCVQBNGVSA-N. The full InChI is InChI=1S/C39H55N2O7PS/c1-5-8-23-49(24-9-6-2,25-10-7-3)37(39(45)48-27-30-18-20-31(46-4)21-19-30)41-36(44)35(40-34(43)26-29-15-12-11-13-16-29)38(41)50-28-32(42)33-17-14-22-47-33/h11-13,15-16,18-21,33,35,38H,5-10,14,17,22-28H2,1-4H3,(H,40,43)/t33?,35-,38-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate?
(4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate has a molecular weight of 726.92 g/mol, XLogP of 6.66, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(3R,4R)-2-oxo-4-[2-oxo-2-(oxolan-2-yl)ethyl]sulfanyl-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 18396290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).