prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C38H40N5O7PS — CID 57167317

IUPACprop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=O)CCCCn1cnnn1
InChIInChI=1S/C38H40N5O7PS/c1-4-25-48-37(46)35(51(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31)43-34(45)33(28(3)50-38(47)49-26-5-2)36(43)52-32(44)23-15-16-24-42-27-39-40-41-42/h4-14,17-22,27-28,33,36H,1-2,15-16,23-26H2,3H3/t28-,33+,36-/m1/s1
InChIKeyKYIOMENGEHBOJE-UZSORJTLSA-N
MW741.81 g/mol
LogP4.47
Rot. Bonds17

About prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 57167317) has the molecular formula C38H40N5O7PS and a molecular weight of 741.81 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID57167317
Molecular FormulaC38H40N5O7PS
Molecular Weight741.81 g/mol
Exact Mass741.24
IUPAC Nameprop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=O)CCCCn1cnnn1
InChIInChI=1S/C38H40N5O7PS/c1-4-25-48-37(46)35(51(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31)43-34(45)33(28(3)50-38(47)49-26-5-2)36(43)52-32(44)23-15-16-24-42-27-39-40-41-42/h4-14,17-22,27-28,33,36H,1-2,15-16,23-26H2,3H3/t28-,33+,36-/m1/s1
InChIKeyKYIOMENGEHBOJE-UZSORJTLSA-N
XLogP4.47
TPSA142.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 57167317) is prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=O)CCCCn1cnnn1.
What is the InChIKey of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is KYIOMENGEHBOJE-UZSORJTLSA-N. The full InChI is InChI=1S/C38H40N5O7PS/c1-4-25-48-37(46)35(51(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31)43-34(45)33(28(3)50-38(47)49-26-5-2)36(43)52-32(44)23-15-16-24-42-27-39-40-41-42/h4-14,17-22,27-28,33,36H,1-2,15-16,23-26H2,3H3/t28-,33+,36-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 741.81 g/mol, XLogP of 4.47, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-[5-(tetrazol-1-yl)pentanoylsulfanyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 57167317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).