(2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid

C37H52F3N7O8 — CID 175724405

IUPAC(2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCC3CCN(C(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C4CCCCC4)CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C35H51N7O6.C2HF3O2/c1-40-31-24(12-7-13-26(31)42(35(40)48)27-15-17-29(44)38-33(27)46)11-6-5-8-22-18-20-41(21-19-22)34(47)30(23-9-3-2-4-10-23)39-32(45)25(36)14-16-28(37)43;3-2(4,5)1(6)7/h7,12-13,22-23,25,27,30H,2-6,8-11,14-21,36H2,1H3,(H2,37,43)(H,39,45)(H,38,44,46);(H,6,7)/t25-,27?,30-;/m0./s1
InChIKeyBYXXVKWKQQQRTO-AEHHVZPXSA-N
MW779.86 g/mol
LogP2.56
Rot. Bonds13

About (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 175724405) has the molecular formula C37H52F3N7O8 and a molecular weight of 779.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid
PubChem CID175724405
Molecular FormulaC37H52F3N7O8
Molecular Weight779.86 g/mol
Exact Mass779.38
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCC3CCN(C(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C4CCCCC4)CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C35H51N7O6.C2HF3O2/c1-40-31-24(12-7-13-26(31)42(35(40)48)27-15-17-29(44)38-33(27)46)11-6-5-8-22-18-20-41(21-19-22)34(47)30(23-9-3-2-4-10-23)39-32(45)25(36)14-16-28(37)43;3-2(4,5)1(6)7/h7,12-13,22-23,25,27,30H,2-6,8-11,14-21,36H2,1H3,(H2,37,43)(H,39,45)(H,38,44,46);(H,6,7)/t25-,27?,30-;/m0./s1
InChIKeyBYXXVKWKQQQRTO-AEHHVZPXSA-N
XLogP2.56
TPSA228.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.86
LogP ≤ 52.56
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'}

Analyze (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]-1-oxopropan-2-yl]pentanediamide
CID 163252861
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
CID 175840601
tert-butyl N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 163252955
(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146599111
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
(4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide
CID 155189590
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189682
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid (CID 175724405) is (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCC3CCN(C(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C4CCCCC4)CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is BYXXVKWKQQQRTO-AEHHVZPXSA-N. The full InChI is InChI=1S/C35H51N7O6.C2HF3O2/c1-40-31-24(12-7-13-26(31)42(35(40)48)27-15-17-29(44)38-33(27)46)11-6-5-8-22-18-20-41(21-19-22)34(47)30(23-9-3-2-4-10-23)39-32(45)25(36)14-16-28(37)43;3-2(4,5)1(6)7/h7,12-13,22-23,25,27,30H,2-6,8-11,14-21,36H2,1H3,(H2,37,43)(H,39,45)(H,38,44,46);(H,6,7)/t25-,27?,30-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 779.86 g/mol, XLogP of 2.56, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-cyclohexyl-2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175724405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).