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

C35H43F2N5O6 — CID 163252955

IUPACtert-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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(C(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C35H43F2N5O6/c1-35(2,3)48-33(46)38-26(20-22-11-12-24(36)25(37)19-22)32(45)41-17-15-21(16-18-41)7-5-8-23-9-6-10-27-30(23)40(4)34(47)42(27)28-13-14-29(43)39-31(28)44/h6,9-12,19,21,26,28H,5,7-8,13-18,20H2,1-4H3,(H,38,46)(H,39,43,44)/t26-,28?/m0/s1
InChIKeyDDIDDAWUDXFAOA-QODXOHEASA-N
MW667.75 g/mol
LogP4.29
Rot. Bonds9

About 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

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 (PubChem CID 163252955) has the molecular formula C35H43F2N5O6 and a molecular weight of 667.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163252955
Molecular FormulaC35H43F2N5O6
Molecular Weight667.75 g/mol
Exact Mass667.32
IUPAC Nametert-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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(C(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C35H43F2N5O6/c1-35(2,3)48-33(46)38-26(20-22-11-12-24(36)25(37)19-22)32(45)41-17-15-21(16-18-41)7-5-8-23-9-6-10-27-30(23)40(4)34(47)42(27)28-13-14-29(43)39-31(28)44/h6,9-12,19,21,26,28H,5,7-8,13-18,20H2,1-4H3,(H,38,46)(H,39,43,44)/t26-,28?/m0/s1
InChIKeyDDIDDAWUDXFAOA-QODXOHEASA-N
XLogP4.29
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.75
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(C(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of 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?
The InChIKey is DDIDDAWUDXFAOA-QODXOHEASA-N. The full InChI is InChI=1S/C35H43F2N5O6/c1-35(2,3)48-33(46)38-26(20-22-11-12-24(36)25(37)19-22)32(45)41-17-15-21(16-18-41)7-5-8-23-9-6-10-27-30(23)40(4)34(47)42(27)28-13-14-29(43)39-31(28)44/h6,9-12,19,21,26,28H,5,7-8,13-18,20H2,1-4H3,(H,38,46)(H,39,43,44)/t26-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 667.75 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163252955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).