(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one

C23H32N4O7 — CID 154632138

IUPAC(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2nnc(C)o2)C1
InChIInChI=1S/C23H32N4O7/c1-13(29)23(3)12-27(21(31)18(30)11-28)10-17(23)15-5-6-19(32-4)20(7-15)34-16-8-26(9-16)22-25-24-14(2)33-22/h5-7,13,16-18,28-30H,8-12H2,1-4H3/t13-,17+,18+,23+/m1/s1
InChIKeyZCBMPXMKFGJJJO-OFBGFOQGSA-N
MW476.53 g/mol
LogP0.32
Rot. Bonds8

About (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one

(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 154632138) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
PubChem CID154632138
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Name(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2nnc(C)o2)C1
InChIInChI=1S/C23H32N4O7/c1-13(29)23(3)12-27(21(31)18(30)11-28)10-17(23)15-5-6-19(32-4)20(7-15)34-16-8-26(9-16)22-25-24-14(2)33-22/h5-7,13,16-18,28-30H,8-12H2,1-4H3/t13-,17+,18+,23+/m1/s1
InChIKeyZCBMPXMKFGJJJO-OFBGFOQGSA-N
XLogP0.32
TPSA141.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 135259737
(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(1-pyridin-3-ylazetidin-3-yl)oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 130337769
1-[(3S,4S)-4-[3-[1-(4-chloro-5-methyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 154945331
1-[(3S,4S)-4-[3-[1-(5-cyclopropyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 154945341
1-[(3S,4S)-4-[3-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 118946335
6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 175036055
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(5-propan-2-yloxy-2-pyridinyl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 154945354
2,3-dihydroxy-1-[(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-(3-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 175031657
(2S)-1-[(3S,4S)-4-[3-[1-(3-cyclopropyl-3,4-dihydropyridin-6-yl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 163411949
6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid
CID 154945410
(2S)-1-[(3S,4S)-4-[3-[1-(5-cyclopropyl-2-pyridinyl)azetidin-3-yl]oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxybutan-1-one
CID 163413548
acetic acid;(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylprop-2-ynoxy)phenyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 162336899

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one (CID 154632138) is (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2nnc(C)o2)C1.
What is the InChIKey of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is ZCBMPXMKFGJJJO-OFBGFOQGSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-13(29)23(3)12-27(21(31)18(30)11-28)10-17(23)15-5-6-19(32-4)20(7-15)34-16-8-26(9-16)22-25-24-14(2)33-22/h5-7,13,16-18,28-30H,8-12H2,1-4H3/t13-,17+,18+,23+/m1/s1.
What are the key properties of (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one?
(2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 476.53 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dihydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 154632138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).