(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid

C28H39F3N6O9 — CID 131876673

IUPAC(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N6O7.C2HF3O2/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36;3-2(4,5)1(6)7/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34);(H,6,7)/t19-;/m0./s1
InChIKeyUMGLMHFEBLGXTI-FYZYNONXSA-N
MW660.65 g/mol
LogP-0.34
Rot. Bonds19

About (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid

(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 131876673) has the molecular formula C28H39F3N6O9 and a molecular weight of 660.65 g/mol. Its IUPAC name is (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid
PubChem CID131876673
Molecular FormulaC28H39F3N6O9
Molecular Weight660.65 g/mol
Exact Mass660.27
IUPAC Name(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N6O7.C2HF3O2/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36;3-2(4,5)1(6)7/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34);(H,6,7)/t19-;/m0./s1
InChIKeyUMGLMHFEBLGXTI-FYZYNONXSA-N
XLogP-0.34
TPSA225.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.65
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
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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Related Compounds

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
6-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 117889789
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
CID 172809084
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]hexanoic acid;tetrakis(2,2,2-trifluoroacetic acid)
CID 173928457
6-(2,5-Dioxopyrrol-1-yl)-2-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]hexanoic acid;tetrakis(2,2,2-trifluoroacetic acid)
CID 173928458
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175422109
N-(2-Maleimidoethyl)-6-aminohexanamide, Trifluoroacetic Acid Salt
CID 45039676
N,N'-(6-(6-aminohexylamino)-6-oxohexane-1,5-diyl)bis(3-maleimido-propanamide)
CID 121234077
Bis-Maleimide amine
CID 51340937
(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
CID 66634392
2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide
CID 70794463
methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71290898

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid (CID 131876673) is (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid is NCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMGLMHFEBLGXTI-FYZYNONXSA-N. The full InChI is InChI=1S/C26H38N6O7.C2HF3O2/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36;3-2(4,5)1(6)7/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34);(H,6,7)/t19-;/m0./s1.
What are the key properties of (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
(2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 660.65 g/mol, XLogP of -0.34, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131876673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).