methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate

C31H43N3O6 — CID 71745903

IUPACmethyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(Oc1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C31H43N3O6/c1-20(2)17-25(31(38)39-7)32-30(37)27(33-29(36)26(34(5)6)18-21(3)4)28(23-11-9-8-10-12-23)40-24-15-13-22(19-35)14-16-24/h8-16,19-21,25-28H,17-18H2,1-7H3,(H,32,37)(H,33,36)/t25-,26-,27+,28?/m0/s1
InChIKeyAOPPXWOWDLPBRE-JWHBBQGKSA-N
MW553.70 g/mol
LogP3.78
Rot. Bonds15

About methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 71745903) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID71745903
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Namemethyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(Oc1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C31H43N3O6/c1-20(2)17-25(31(38)39-7)32-30(37)27(33-29(36)26(34(5)6)18-21(3)4)28(23-11-9-8-10-12-23)40-24-15-13-22(19-35)14-16-24/h8-16,19-21,25-28H,17-18H2,1-7H3,(H,32,37)(H,33,36)/t25-,26-,27+,28?/m0/s1
InChIKeyAOPPXWOWDLPBRE-JWHBBQGKSA-N
XLogP3.78
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 71746074
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
N-(1-amino-3-methyl-1-oxopentan-2-yl)-2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide
CID 163103779
methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
CID 62877206
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2R)-4-methyl-2-[[(2R)-2-(3-propan-2-ylphenoxy)propanoyl]amino]pentanoate
CID 52652389
methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 10696878
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 71745903) is methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)C(Oc1ccc(C=O)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is AOPPXWOWDLPBRE-JWHBBQGKSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-20(2)17-25(31(38)39-7)32-30(37)27(33-29(36)26(34(5)6)18-21(3)4)28(23-11-9-8-10-12-23)40-24-15-13-22(19-35)14-16-24/h8-16,19-21,25-28H,17-18H2,1-7H3,(H,32,37)(H,33,36)/t25-,26-,27+,28?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 553.70 g/mol, XLogP of 3.78, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-(4-formylphenoxy)-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 71745903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).