methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate

C17H31N5O6 — CID 123601353

IUPACmethyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate
SMILESCOC(=O)C(N)CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC=O
InChIInChI=1S/C17H31N5O6/c1-11(2)7-13(22-15(25)8-19-10-23)16(26)21-9-14(24)20-6-4-5-12(18)17(27)28-3/h10-13H,4-9,18H2,1-3H3,(H,19,23)(H,20,24)(H,21,26)(H,22,25)
InChIKeyKSVMJTBWEFDQAL-UHFFFAOYSA-N
MW401.46 g/mol
LogP-2.22
Rot. Bonds14

About methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate

methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate (PubChem CID 123601353) has the molecular formula C17H31N5O6 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate
PubChem CID123601353
Molecular FormulaC17H31N5O6
Molecular Weight401.46 g/mol
Exact Mass401.23
IUPAC Namemethyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate
SMILESCOC(=O)C(N)CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC=O
InChIInChI=1S/C17H31N5O6/c1-11(2)7-13(22-15(25)8-19-10-23)16(26)21-9-14(24)20-6-4-5-12(18)17(27)28-3/h10-13H,4-9,18H2,1-3H3,(H,19,23)(H,20,24)(H,21,26)(H,22,25)
InChIKeyKSVMJTBWEFDQAL-UHFFFAOYSA-N
XLogP-2.22
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate with MolForge

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Related Compounds

(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(6-hydrazinyl-6-oxohexyl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanamide
CID 71608580
2-amino-5-[[1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 142329693
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22696743
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18306807
2-amino-N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 71336548
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 22655078
methyl 5-[4-[[2-[[2-amino-5-(2-aminoethylamino)pentanoyl]amino]acetyl]amino]butan-2-ylamino]-5-oxopentanoate
CID 144887155
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18244632
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
methyl 5-amino-2-[(2-formamidoacetyl)amino]-5-oxopentanoate
CID 177316004
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
CID 46863223

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate?
The IUPAC name of methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate (CID 123601353) is methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate?
The canonical SMILES for methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate is COC(=O)C(N)CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC=O.
What is the InChIKey of methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate?
The InChIKey is KSVMJTBWEFDQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6/c1-11(2)7-13(22-15(25)8-19-10-23)16(26)21-9-14(24)20-6-4-5-12(18)17(27)28-3/h10-13H,4-9,18H2,1-3H3,(H,19,23)(H,20,24)(H,21,26)(H,22,25).
What are the key properties of methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate?
methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate has a molecular weight of 401.46 g/mol, XLogP of -2.22, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 123601353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).