methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate

C20H29N5O5 — CID 131993392

IUPACmethyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate
SMILESCNCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CON)C(=O)OC
InChIInChI=1S/C20H29N5O5/c1-22-9-5-8-16(20(28)29-2)25-19(27)17(24-18(26)12-30-21)10-13-11-23-15-7-4-3-6-14(13)15/h3-4,6-7,11,16-17,22-23H,5,8-10,12,21H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyLORGZAGSDSHXKZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP-0.26
Rot. Bonds12

About methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate

methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate (PubChem CID 131993392) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate
PubChem CID131993392
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Namemethyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate
SMILESCNCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CON)C(=O)OC
InChIInChI=1S/C20H29N5O5/c1-22-9-5-8-16(20(28)29-2)25-19(27)17(24-18(26)12-30-21)10-13-11-23-15-7-4-3-6-14(13)15/h3-4,6-7,11,16-17,22-23H,5,8-10,12,21H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyLORGZAGSDSHXKZ-UHFFFAOYSA-N
XLogP-0.26
TPSA147.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 102587720
methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
CID 58003116
3-[[4-amino-2-[[2-[[2-(decanoylamino)-5-(methylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 59064994
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21112009
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 173484441
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate?
The IUPAC name of methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate (CID 131993392) is methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate.
What is the SMILES notation for methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate?
The canonical SMILES for methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate is CNCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CON)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate?
The InChIKey is LORGZAGSDSHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-22-9-5-8-16(20(28)29-2)25-19(27)17(24-18(26)12-30-21)10-13-11-23-15-7-4-3-6-14(13)15/h3-4,6-7,11,16-17,22-23H,5,8-10,12,21H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate?
methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate has a molecular weight of 419.48 g/mol, XLogP of -0.26, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate is sourced from PubChem (CID 131993392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).