(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

C34H43N5O7 — CID 10282830

IUPAC(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
SMILESCOc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCC(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C34H43N5O7/c1-21(2)32(37-30(41)18-26-17-25(10-11-29(26)45-4)34-35-22(3)38-46-34)33(44)36-27(19-31(42)43)28(40)20-39-14-12-24(13-15-39)16-23-8-6-5-7-9-23/h5-11,17,21,24,27,32H,12-16,18-20H2,1-4H3,(H,36,44)(H,37,41)(H,42,43)/t27-,32-/m0/s1
InChIKeyYCZXRIPACUQRHS-UCGGBYDDSA-N
MW633.75 g/mol
LogP3.22
Rot. Bonds15

About (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

(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 (PubChem CID 10282830) has the molecular formula C34H43N5O7 and a molecular weight of 633.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10282830
Molecular FormulaC34H43N5O7
Molecular Weight633.75 g/mol
Exact Mass633.32
IUPAC Name(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
SMILESCOc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCC(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C34H43N5O7/c1-21(2)32(37-30(41)18-26-17-25(10-11-29(26)45-4)34-35-22(3)38-46-34)33(44)36-27(19-31(42)43)28(40)20-39-14-12-24(13-15-39)16-23-8-6-5-7-9-23/h5-11,17,21,24,27,32H,12-16,18-20H2,1-4H3,(H,36,44)(H,37,41)(H,42,43)/t27-,32-/m0/s1
InChIKeyYCZXRIPACUQRHS-UCGGBYDDSA-N
XLogP3.22
TPSA163.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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
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]-5-[(2R)-2-methoxypyrrolidin-1-yl]-4-oxopentanoic acid
CID 59046142
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-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-(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-[[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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCC(Cc2ccccc2)CC1)C(C)C.
What is the InChIKey of (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?
The InChIKey is YCZXRIPACUQRHS-UCGGBYDDSA-N. The full InChI is InChI=1S/C34H43N5O7/c1-21(2)32(37-30(41)18-26-17-25(10-11-29(26)45-4)34-35-22(3)38-46-34)33(44)36-27(19-31(42)43)28(40)20-39-14-12-24(13-15-39)16-23-8-6-5-7-9-23/h5-11,17,21,24,27,32H,12-16,18-20H2,1-4H3,(H,36,44)(H,37,41)(H,42,43)/t27-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.75 g/mol, XLogP of 3.22, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).