3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid

C27H37N5O8 — CID 59046142

IUPAC3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid
SMILESCOc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CN1CCC[C@H]1OC)C(C)C
InChIInChI=1S/C27H37N5O8/c1-15(2)25(26(37)29-19(13-24(35)36)20(33)14-32-10-6-7-23(32)39-5)30-22(34)12-18-11-17(8-9-21(18)38-4)27-28-16(3)31-40-27/h8-9,11,15,19,23,25H,6-7,10,12-14H2,1-5H3,(H,29,37)(H,30,34)(H,35,36)/t19?,23-,25+/m1/s1
InChIKeyOJDHWLFZVXXSHE-XHYACHTCSA-N
MW559.62 g/mol
LogP1.33
Rot. Bonds14

About 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid

3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid (PubChem CID 59046142) has the molecular formula C27H37N5O8 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid
PubChem CID59046142
Molecular FormulaC27H37N5O8
Molecular Weight559.62 g/mol
Exact Mass559.26
IUPAC Name3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid
SMILESCOc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CN1CCC[C@H]1OC)C(C)C
InChIInChI=1S/C27H37N5O8/c1-15(2)25(26(37)29-19(13-24(35)36)20(33)14-32-10-6-7-23(32)39-5)30-22(34)12-18-11-17(8-9-21(18)38-4)27-28-16(3)31-40-27/h8-9,11,15,19,23,25H,6-7,10,12-14H2,1-5H3,(H,29,37)(H,30,34)(H,35,36)/t19?,23-,25+/m1/s1
InChIKeyOJDHWLFZVXXSHE-XHYACHTCSA-N
XLogP1.33
TPSA173.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid
CID 10230714
(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-yl-4-oxopentanoic acid
CID 10187366
(3S)-5-(4-benzylpiperidin-1-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 10282830
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59046148
3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(pyrrolidin-2-ylamino)pentanoic acid
CID 59046133
5-(cyclohexa-1,2,3,5-tetraen-1-ylmethylsulfanyl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 142928550
5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid
CID 20651065
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954237
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 142146249
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid
CID 59954166
5-benzylsulfanyl-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651102
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954195

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid (CID 59046142) is 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CN1CCC[C@H]1OC)C(C)C.
What is the InChIKey of 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid?
The InChIKey is OJDHWLFZVXXSHE-XHYACHTCSA-N. The full InChI is InChI=1S/C27H37N5O8/c1-15(2)25(26(37)29-19(13-24(35)36)20(33)14-32-10-6-7-23(32)39-5)30-22(34)12-18-11-17(8-9-21(18)38-4)27-28-16(3)31-40-27/h8-9,11,15,19,23,25H,6-7,10,12-14H2,1-5H3,(H,29,37)(H,30,34)(H,35,36)/t19?,23-,25+/m1/s1.
What are the key properties of 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid?
3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid has a molecular weight of 559.62 g/mol, XLogP of 1.33, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid is sourced from PubChem (CID 59046142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).