tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C35H55F3N4O10 — CID 160632240

IUPACtert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](CC(=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/C33H54N4O8.C2HF3O2/c1-21(2)25(20-24(38)13-9-8-12-18-37-28(40)15-16-29(37)41)27(39)19-22(3)30(42)36-26(32(44)45-33(5,6)7)14-10-11-17-35-31(43)23(4)34;3-2(4,5)1(6)7/h15-16,21-23,25-26H,8-14,17-20,34H2,1-7H3,(H,35,43)(H,36,42);(H,6,7)/t22-,23-,25+,26+;/m1./s1
InChIKeyKLIAWVZAVKZSKY-AYASUNPRSA-N
MW748.84 g/mol
LogP3.39
Rot. Bonds21

About tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 160632240) has the molecular formula C35H55F3N4O10 and a molecular weight of 748.84 g/mol. Its IUPAC name is tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID160632240
Molecular FormulaC35H55F3N4O10
Molecular Weight748.84 g/mol
Exact Mass748.39
IUPAC Nametert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](CC(=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/C33H54N4O8.C2HF3O2/c1-21(2)25(20-24(38)13-9-8-12-18-37-28(40)15-16-29(37)41)27(39)19-22(3)30(42)36-26(32(44)45-33(5,6)7)14-10-11-17-35-31(43)23(4)34;3-2(4,5)1(6)7/h15-16,21-23,25-26H,8-14,17-20,34H2,1-7H3,(H,35,43)(H,36,42);(H,6,7)/t22-,23-,25+,26+;/m1./s1
InChIKeyKLIAWVZAVKZSKY-AYASUNPRSA-N
XLogP3.39
TPSA219.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.84
LogP ≤ 53.39
H-Bond Donors ≤ 54
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)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 160632240) is tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](CC(=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)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KLIAWVZAVKZSKY-AYASUNPRSA-N. The full InChI is InChI=1S/C33H54N4O8.C2HF3O2/c1-21(2)25(20-24(38)13-9-8-12-18-37-28(40)15-16-29(37)41)27(39)19-22(3)30(42)36-26(32(44)45-33(5,6)7)14-10-11-17-35-31(43)23(4)34;3-2(4,5)1(6)7/h15-16,21-23,25-26H,8-14,17-20,34H2,1-7H3,(H,35,43)(H,36,42);(H,6,7)/t22-,23-,25+,26+;/m1./s1.
What are the key properties of tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-6-[[(2R)-2-aminopropanoyl]amino]-2-[[(2R,5S)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 748.84 g/mol, XLogP of 3.39, 21 rotatable bonds, 4 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)-12-(2,5-dioxopyrrol-1-yl)-2-methyl-4,7-dioxo-5-propan-2-yldodecanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160632240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).