tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C31H49F3N4O9 — CID 159383915

IUPACtert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H48N4O7.C2HF3O2/c1-19(2)26(32-23(35)13-8-7-11-17-33-24(36)14-15-25(33)37)22(34)18-20(3)27(38)31-21(12-9-10-16-30)28(39)40-29(4,5)6;3-2(4,5)1(6)7/h14-15,19-21,26H,7-13,16-18,30H2,1-6H3,(H,31,38)(H,32,35);(H,6,7)/t20-,21+,26+;/m1./s1
InChIKeyVFJGHKQTBOYCCD-GZOVSDKFSA-N
MW678.75 g/mol
LogP2.80
Rot. Bonds18

About tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 159383915) has the molecular formula C31H49F3N4O9 and a molecular weight of 678.75 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID159383915
Molecular FormulaC31H49F3N4O9
Molecular Weight678.75 g/mol
Exact Mass678.35
IUPAC Nametert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H48N4O7.C2HF3O2/c1-19(2)26(32-23(35)13-8-7-11-17-33-24(36)14-15-25(33)37)22(34)18-20(3)27(38)31-21(12-9-10-16-30)28(39)40-29(4,5)6;3-2(4,5)1(6)7/h14-15,19-21,26H,7-13,16-18,30H2,1-6H3,(H,31,38)(H,32,35);(H,6,7)/t20-,21+,26+;/m1./s1
InChIKeyVFJGHKQTBOYCCD-GZOVSDKFSA-N
XLogP2.80
TPSA202.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.75
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 159383915) is tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is VFJGHKQTBOYCCD-GZOVSDKFSA-N. The full InChI is InChI=1S/C29H48N4O7.C2HF3O2/c1-19(2)26(32-23(35)13-8-7-11-17-33-24(36)14-15-25(33)37)22(34)18-20(3)27(38)31-21(12-9-10-16-30)28(39)40-29(4,5)6;3-2(4,5)1(6)7/h14-15,19-21,26H,7-13,16-18,30H2,1-6H3,(H,31,38)(H,32,35);(H,6,7)/t20-,21+,26+;/m1./s1.
What are the key properties of tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 678.75 g/mol, XLogP of 2.80, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159383915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).