tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C34H55F3N6O10 — CID 162207349

IUPACtert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-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](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H54N6O8.C2HF3O2/c1-21(2)28(37-25(40)14-7-6-10-19-38-26(41)15-16-27(38)42)24(39)20-22(12-11-18-35-31(34)45)29(43)36-23(13-8-9-17-33)30(44)46-32(3,4)5;3-2(4,5)1(6)7/h15-16,21-23,28H,6-14,17-20,33H2,1-5H3,(H,36,43)(H,37,40)(H3,34,35,45);(H,6,7)/t22-,23+,28+;/m1./s1
InChIKeyKWDCNFYDEYFHHH-COPRQCRLSA-N
MW764.84 g/mol
LogP2.23
Rot. Bonds22

About tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 162207349) has the molecular formula C34H55F3N6O10 and a molecular weight of 764.84 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID162207349
Molecular FormulaC34H55F3N6O10
Molecular Weight764.84 g/mol
Exact Mass764.39
IUPAC Nametert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-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](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H54N6O8.C2HF3O2/c1-21(2)28(37-25(40)14-7-6-10-19-38-26(41)15-16-27(38)42)24(39)20-22(12-11-18-35-31(34)45)29(43)36-23(13-8-9-17-33)30(44)46-32(3,4)5;3-2(4,5)1(6)7/h15-16,21-23,28H,6-14,17-20,33H2,1-5H3,(H,36,43)(H,37,40)(H3,34,35,45);(H,6,7)/t22-,23+,28+;/m1./s1
InChIKeyKWDCNFYDEYFHHH-COPRQCRLSA-N
XLogP2.23
TPSA257.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 162207349) is tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-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](CCCNC(N)=O)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)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KWDCNFYDEYFHHH-COPRQCRLSA-N. The full InChI is InChI=1S/C32H54N6O8.C2HF3O2/c1-21(2)28(37-25(40)14-7-6-10-19-38-26(41)15-16-27(38)42)24(39)20-22(12-11-18-35-31(34)45)29(43)36-23(13-8-9-17-33)30(44)46-32(3,4)5;3-2(4,5)1(6)7/h15-16,21-23,28H,6-14,17-20,33H2,1-5H3,(H,36,43)(H,37,40)(H3,34,35,45);(H,6,7)/t22-,23+,28+;/m1./s1.
What are the key properties of tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 764.84 g/mol, XLogP of 2.23, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162207349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).