methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate

C21H34F3N5O8 — CID 45072086

IUPACmethyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate
SMILESCOC(=O)[C@H](N)CCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C21H34F3N5O8/c1-11(16(31)28-12(2)18(33)36-3)27-17(32)14(7-5-6-10-26-20(35)21(22,23)24)29-15(30)9-8-13(25)19(34)37-4/h11-14H,5-10,25H2,1-4H3,(H,26,35)(H,27,32)(H,28,31)(H,29,30)/t11-,12-,13-,14+/m1/s1
InChIKeyVVTYQIXPOXETSP-SYQHCUMBSA-N
MW541.52 g/mol
LogP-1.22
Rot. Bonds15

About methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate

methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate (PubChem CID 45072086) has the molecular formula C21H34F3N5O8 and a molecular weight of 541.52 g/mol. Its IUPAC name is methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate
PubChem CID45072086
Molecular FormulaC21H34F3N5O8
Molecular Weight541.52 g/mol
Exact Mass541.24
IUPAC Namemethyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate
SMILESCOC(=O)[C@H](N)CCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C21H34F3N5O8/c1-11(16(31)28-12(2)18(33)36-3)27-17(32)14(7-5-6-10-26-20(35)21(22,23)24)29-15(30)9-8-13(25)19(34)37-4/h11-14H,5-10,25H2,1-4H3,(H,26,35)(H,27,32)(H,28,31)(H,29,30)/t11-,12-,13-,14+/m1/s1
InChIKeyVVTYQIXPOXETSP-SYQHCUMBSA-N
XLogP-1.22
TPSA195.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate 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

methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
CID 91071144
[(2R)-2-hydroxypropanoyl] (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-(6-aminohexanoylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 101082128
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 87411314
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 23278807
methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
CID 22216362
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
CID 52941632
2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid
CID 168510988
3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid
CID 142651958
(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
CID 89001692

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate (CID 45072086) is methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate is COC(=O)[C@H](N)CCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate?
The InChIKey is VVTYQIXPOXETSP-SYQHCUMBSA-N. The full InChI is InChI=1S/C21H34F3N5O8/c1-11(16(31)28-12(2)18(33)36-3)27-17(32)14(7-5-6-10-26-20(35)21(22,23)24)29-15(30)9-8-13(25)19(34)37-4/h11-14H,5-10,25H2,1-4H3,(H,26,35)(H,27,32)(H,28,31)(H,29,30)/t11-,12-,13-,14+/m1/s1.
What are the key properties of methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate?
methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate has a molecular weight of 541.52 g/mol, XLogP of -1.22, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-5-[[(2S)-1-[[(2R)-1-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 45072086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).