(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate

C35H41N5O5 — CID 59047472

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate
SMILESCc1noc(COC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)/C=C/CC(C)(C)N)n1
InChIInChI=1S/C35H41N5O5/c1-24-37-31(45-38-24)23-44-34(43)30(21-25-12-7-6-8-13-25)40(5)33(42)29(39(4)32(41)16-11-19-35(2,3)36)22-26-17-18-27-14-9-10-15-28(27)20-26/h6-18,20,29-30H,19,21-23,36H2,1-5H3/b16-11+/t29-,30-/m1/s1
InChIKeyTTXFGVUGAGKHGJ-REDGVPLNSA-N
MW611.74 g/mol
LogP4.40
Rot. Bonds13

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 59047472) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate
PubChem CID59047472
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate
SMILESCc1noc(COC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)/C=C/CC(C)(C)N)n1
InChIInChI=1S/C35H41N5O5/c1-24-37-31(45-38-24)23-44-34(43)30(21-25-12-7-6-8-13-25)40(5)33(42)29(39(4)32(41)16-11-19-35(2,3)36)22-26-17-18-27-14-9-10-15-28(27)20-26/h6-18,20,29-30H,19,21-23,36H2,1-5H3/b16-11+/t29-,30-/m1/s1
InChIKeyTTXFGVUGAGKHGJ-REDGVPLNSA-N
XLogP4.40
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 20681005
5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 54450566
(E)-5-amino-N-[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 142007549
N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide
CID 54475322
(E)-5-amino-N-[1-[(3,6-dihydroxy-1-phenylhexan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 22949346
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 59057145
[(5R)-5-[[(2R)-2-[(5-amino-5-methylhex-2-enoyl)-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate
CID 54000975
[5-[[2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-4-hydroxy-6-phenylhexyl] acetate
CID 22949342
5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 54573486
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 59057222
(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide
CID 20827489
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 59057244

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate (CID 59047472) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate is Cc1noc(COC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)/C=C/CC(C)(C)N)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is TTXFGVUGAGKHGJ-REDGVPLNSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-24-37-31(45-38-24)23-44-34(43)30(21-25-12-7-6-8-13-25)40(5)33(42)29(39(4)32(41)16-11-19-35(2,3)36)22-26-17-18-27-14-9-10-15-28(27)20-26/h6-18,20,29-30H,19,21-23,36H2,1-5H3/b16-11+/t29-,30-/m1/s1.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 611.74 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-[[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 59047472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).