(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

C35H43F2N7O6 — CID 163252861

IUPAC(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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(C(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)[C@@H](N)CCC(N)=O)CC3)c21
InChIInChI=1S/C35H43F2N7O6/c1-42-31-22(6-3-7-27(31)44(35(42)50)28-11-13-30(46)41-33(28)48)5-2-4-20-14-16-43(17-15-20)34(49)26(19-21-8-9-23(36)24(37)18-21)40-32(47)25(38)10-12-29(39)45/h3,6-9,18,20,25-26,28H,2,4-5,10-17,19,38H2,1H3,(H2,39,45)(H,40,47)(H,41,46,48)/t25-,26-,28?/m0/s1
InChIKeyYPJQXVDYDHCSBS-QIELNMHASA-N
MW695.77 g/mol
LogP1.48
Rot. Bonds13

About (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

(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 (PubChem CID 163252861) has the molecular formula C35H43F2N7O6 and a molecular weight of 695.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163252861
Molecular FormulaC35H43F2N7O6
Molecular Weight695.77 g/mol
Exact Mass695.32
IUPAC Name(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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(C(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)[C@@H](N)CCC(N)=O)CC3)c21
InChIInChI=1S/C35H43F2N7O6/c1-42-31-22(6-3-7-27(31)44(35(42)50)28-11-13-30(46)41-33(28)48)5-2-4-20-14-16-43(17-15-20)34(49)26(19-21-8-9-23(36)24(37)18-21)40-32(47)25(38)10-12-29(39)45/h3,6-9,18,20,25-26,28H,2,4-5,10-17,19,38H2,1H3,(H2,39,45)(H,40,47)(H,41,46,48)/t25-,26-,28?/m0/s1
InChIKeyYPJQXVDYDHCSBS-QIELNMHASA-N
XLogP1.48
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.77
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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

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
(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
1-[4-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175920658
(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
(2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide
CID 170277252
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833
(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
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
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]morpholin-2-yl]ethyl N-methylcarbamate
CID 138694836
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(C(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)[C@@H](N)CCC(N)=O)CC3)c21.
What is the InChIKey of (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?
The InChIKey is YPJQXVDYDHCSBS-QIELNMHASA-N. The full InChI is InChI=1S/C35H43F2N7O6/c1-42-31-22(6-3-7-27(31)44(35(42)50)28-11-13-30(46)41-33(28)48)5-2-4-20-14-16-43(17-15-20)34(49)26(19-21-8-9-23(36)24(37)18-21)40-32(47)25(38)10-12-29(39)45/h3,6-9,18,20,25-26,28H,2,4-5,10-17,19,38H2,1H3,(H2,39,45)(H,40,47)(H,41,46,48)/t25-,26-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 695.77 g/mol, XLogP of 1.48, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163252861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).