(3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one

C31H45NO5S2 — CID 139057320

IUPAC(3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one
SMILESCCCC[C@@H]1C(=O)N([C@@H](C2SCCCS2)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1/C(C)=C\c1ccccc1
InChIInChI=1S/C31H45NO5S2/c1-7-8-15-22-24(20(2)18-21-13-10-9-11-14-21)32(28(22)33)25(29-38-16-12-17-39-29)27-26(36-31(5,6)37-27)23-19-34-30(3,4)35-23/h9-11,13-14,18,22-27,29H,7-8,12,15-17,19H2,1-6H3/b20-18-/t22-,23+,24+,25+,26+,27+/m0/s1
InChIKeyGAGJUJQCPHXLRS-UJVQOOAZSA-N
MW575.84 g/mol
LogP6.34
Rot. Bonds9

About (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one

(3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one (PubChem CID 139057320) has the molecular formula C31H45NO5S2 and a molecular weight of 575.84 g/mol. Its IUPAC name is (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one
PubChem CID139057320
Molecular FormulaC31H45NO5S2
Molecular Weight575.84 g/mol
Exact Mass575.27
IUPAC Name(3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one
SMILESCCCC[C@@H]1C(=O)N([C@@H](C2SCCCS2)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1/C(C)=C\c1ccccc1
InChIInChI=1S/C31H45NO5S2/c1-7-8-15-22-24(20(2)18-21-13-10-9-11-14-21)32(28(22)33)25(29-38-16-12-17-39-29)27-26(36-31(5,6)37-27)23-19-34-30(3,4)35-23/h9-11,13-14,18,22-27,29H,7-8,12,15-17,19H2,1-6H3/b20-18-/t22-,23+,24+,25+,26+,27+/m0/s1
InChIKeyGAGJUJQCPHXLRS-UJVQOOAZSA-N
XLogP6.34
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one (CID 139057320) is (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one is CCCC[C@@H]1C(=O)N([C@@H](C2SCCCS2)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1/C(C)=C\c1ccccc1.
What is the InChIKey of (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The InChIKey is GAGJUJQCPHXLRS-UJVQOOAZSA-N. The full InChI is InChI=1S/C31H45NO5S2/c1-7-8-15-22-24(20(2)18-21-13-10-9-11-14-21)32(28(22)33)25(29-38-16-12-17-39-29)27-26(36-31(5,6)37-27)23-19-34-30(3,4)35-23/h9-11,13-14,18,22-27,29H,7-8,12,15-17,19H2,1-6H3/b20-18-/t22-,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one?
(3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one has a molecular weight of 575.84 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-butyl-1-[(R)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-4-[(Z)-1-phenylprop-1-en-2-yl]azetidin-2-one is sourced from PubChem (CID 139057320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).