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

C34H54F3N5O10 — CID 159237863

IUPACtert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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](CCCCNC(=O)[C@@H](C)N)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H53N5O8.C2HF3O2/c1-20(2)28(36-25(39)14-9-8-12-18-37-26(40)15-16-27(37)41)24(38)19-21(3)29(42)35-23(31(44)45-32(5,6)7)13-10-11-17-34-30(43)22(4)33;3-2(4,5)1(6)7/h15-16,20-23,28H,8-14,17-19,33H2,1-7H3,(H,34,43)(H,35,42)(H,36,39);(H,6,7)/t21-,22-,23+,28+;/m1./s1
InChIKeyJZNYDFYWBOFAFW-HVEKOJDWSA-N
MW749.82 g/mol
LogP2.30
Rot. Bonds20

About tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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-[[(2R)-2-aminopropanoyl]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 159237863) has the molecular formula C34H54F3N5O10 and a molecular weight of 749.82 g/mol. Its IUPAC name is tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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-[[(2R)-2-aminopropanoyl]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 CID159237863
Molecular FormulaC34H54F3N5O10
Molecular Weight749.82 g/mol
Exact Mass749.38
IUPAC Nametert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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](CCCCNC(=O)[C@@H](C)N)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H53N5O8.C2HF3O2/c1-20(2)28(36-25(39)14-9-8-12-18-37-26(40)15-16-27(37)41)24(38)19-21(3)29(42)35-23(31(44)45-32(5,6)7)13-10-11-17-34-30(43)22(4)33;3-2(4,5)1(6)7/h15-16,20-23,28H,8-14,17-19,33H2,1-7H3,(H,34,43)(H,35,42)(H,36,39);(H,6,7)/t21-,22-,23+,28+;/m1./s1
InChIKeyJZNYDFYWBOFAFW-HVEKOJDWSA-N
XLogP2.30
TPSA231.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.82
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[(2R)-2-aminopropanoyl]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-[[(2R)-2-aminopropanoyl]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 159237863) is tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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-[[(2R)-2-aminopropanoyl]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-[[(2R)-2-aminopropanoyl]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](CCCCNC(=O)[C@@H](C)N)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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 JZNYDFYWBOFAFW-HVEKOJDWSA-N. The full InChI is InChI=1S/C32H53N5O8.C2HF3O2/c1-20(2)28(36-25(39)14-9-8-12-18-37-26(40)15-16-27(37)41)24(38)19-21(3)29(42)35-23(31(44)45-32(5,6)7)13-10-11-17-34-30(43)22(4)33;3-2(4,5)1(6)7/h15-16,20-23,28H,8-14,17-19,33H2,1-7H3,(H,34,43)(H,35,42)(H,36,39);(H,6,7)/t21-,22-,23+,28+;/m1./s1.
What are the key properties of tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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-[[(2R)-2-aminopropanoyl]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 749.82 g/mol, XLogP of 2.30, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]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 159237863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).