ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate

C22H32N2O6 — CID 15021070

IUPACethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
SMILESCCOC(=O)[C@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C22H32N2O6/c1-4-15(3)18(23-22(28)30-14-16-10-7-6-8-11-16)20(26)24-13-9-12-17(24)19(25)21(27)29-5-2/h6-8,10-11,15,17-19,25H,4-5,9,12-14H2,1-3H3,(H,23,28)/t15-,17-,18-,19+/m0/s1
InChIKeyFWXKRCUCZUQFQG-DSLXNQLJSA-N
MW420.51 g/mol
LogP2.24
Rot. Bonds9

About ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate

ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate (PubChem CID 15021070) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
PubChem CID15021070
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nameethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
SMILESCCOC(=O)[C@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C22H32N2O6/c1-4-15(3)18(23-22(28)30-14-16-10-7-6-8-11-16)20(26)24-13-9-12-17(24)19(25)21(27)29-5-2/h6-8,10-11,15,17-19,25H,4-5,9,12-14H2,1-3H3,(H,23,28)/t15-,17-,18-,19+/m0/s1
InChIKeyFWXKRCUCZUQFQG-DSLXNQLJSA-N
XLogP2.24
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate (CID 15021070) is ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate is CCOC(=O)[C@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate?
The InChIKey is FWXKRCUCZUQFQG-DSLXNQLJSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-4-15(3)18(23-22(28)30-14-16-10-7-6-8-11-16)20(26)24-13-9-12-17(24)19(25)21(27)29-5-2/h6-8,10-11,15,17-19,25H,4-5,9,12-14H2,1-3H3,(H,23,28)/t15-,17-,18-,19+/m0/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate?
ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate has a molecular weight of 420.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 15021070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).