methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate

C39H43N3O6 — CID 149384350

IUPACmethyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate
SMILESC=CCOC1C(c2c(OCC(=O)N[C@H](CCCN)C(=O)Nc3cccc(C(=O)OC)c3)ccc3c2=CCCC=3)=c2ccccc2=CC1C
InChIInChI=1S/C39H43N3O6/c1-4-21-47-37-25(2)22-27-12-6-8-16-31(27)36(37)35-30-15-7-5-11-26(30)18-19-33(35)48-24-34(43)42-32(17-10-20-40)38(44)41-29-14-9-13-28(23-29)39(45)46-3/h4,6,8-9,11-16,18-19,22-23,25,32,37H,1,5,7,10,17,20-21,24,40H2,2-3H3,(H,41,44)(H,42,43)/t25?,32-,37?/m1/s1
InChIKeyYMGXUEURVFYDLP-BXMYTUBSSA-N
MW649.79 g/mol
LogP2.27
Rot. Bonds14

About methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate

methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate (PubChem CID 149384350) has the molecular formula C39H43N3O6 and a molecular weight of 649.79 g/mol. Its IUPAC name is methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate
PubChem CID149384350
Molecular FormulaC39H43N3O6
Molecular Weight649.79 g/mol
Exact Mass649.32
IUPAC Namemethyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate
SMILESC=CCOC1C(c2c(OCC(=O)N[C@H](CCCN)C(=O)Nc3cccc(C(=O)OC)c3)ccc3c2=CCCC=3)=c2ccccc2=CC1C
InChIInChI=1S/C39H43N3O6/c1-4-21-47-37-25(2)22-27-12-6-8-16-31(27)36(37)35-30-15-7-5-11-26(30)18-19-33(35)48-24-34(43)42-32(17-10-20-40)38(44)41-29-14-9-13-28(23-29)39(45)46-3/h4,6,8-9,11-16,18-19,22-23,25,32,37H,1,5,7,10,17,20-21,24,40H2,2-3H3,(H,41,44)(H,42,43)/t25?,32-,37?/m1/s1
InChIKeyYMGXUEURVFYDLP-BXMYTUBSSA-N
XLogP2.27
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate
CID 59860590
diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
CID 135985620
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate
CID 123880897
tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane
CID 157150143
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
(2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide
CID 58560193
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate (CID 149384350) is methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate is C=CCOC1C(c2c(OCC(=O)N[C@H](CCCN)C(=O)Nc3cccc(C(=O)OC)c3)ccc3c2=CCCC=3)=c2ccccc2=CC1C.
What is the InChIKey of methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate?
The InChIKey is YMGXUEURVFYDLP-BXMYTUBSSA-N. The full InChI is InChI=1S/C39H43N3O6/c1-4-21-47-37-25(2)22-27-12-6-8-16-31(27)36(37)35-30-15-7-5-11-26(30)18-19-33(35)48-24-34(43)42-32(17-10-20-40)38(44)41-29-14-9-13-28(23-29)39(45)46-3/h4,6,8-9,11-16,18-19,22-23,25,32,37H,1,5,7,10,17,20-21,24,40H2,2-3H3,(H,41,44)(H,42,43)/t25?,32-,37?/m1/s1.
What are the key properties of methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate?
methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate has a molecular weight of 649.79 g/mol, XLogP of 2.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-5-amino-2-[[2-[[1-(3-methyl-2-prop-2-enoxy-2,3-dihydronaphthalen-1-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 149384350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).