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

C28H39F3N6O9 — CID 121234077

IUPACN-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCCCCNC(=O)C(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)
InChIKeyUMGLMHFEBLGXTI-UHFFFAOYSA-N
MW660.65 g/mol
LogP-0.34
Rot. Bonds19

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

N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 121234077) has the molecular formula C28H39F3N6O9 and a molecular weight of 660.65 g/mol. Its IUPAC name is N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid
PubChem CID121234077
Molecular FormulaC28H39F3N6O9
Molecular Weight660.65 g/mol
Exact Mass660.27
IUPAC NameN-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCCCCNC(=O)C(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)
InChIKeyUMGLMHFEBLGXTI-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Bis-maleimides-amine trifluoroacetate
CID 131876673
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 N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid (CID 121234077) is 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 N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid is NCCCCCCNC(=O)C(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 N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMGLMHFEBLGXTI-UHFFFAOYSA-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).
What are the key properties of N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid?
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 N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121234077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).