tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate

C34H42ClN5O7 — CID 156858665

IUPACtert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC/C=C/c3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3Cl)cc21
InChIInChI=1S/C34H42ClN5O7/c1-34(2,3)47-32(44)37-23(14-17-28(36)41)20-46-27-12-8-11-22(30(27)35)10-7-5-6-9-21-13-15-24-26(19-21)39(4)33(45)40(24)25-16-18-29(42)38-31(25)43/h7-8,10-13,15,19,23,25H,5-6,9,14,16-18,20H2,1-4H3,(H2,36,41)(H,37,44)(H,38,42,43)/b10-7+/t23-,25?/m0/s1
InChIKeyCQBRZZQIVFROPF-BHOPKTRSSA-N
MW668.19 g/mol
LogP4.54
Rot. Bonds13

About tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 156858665) has the molecular formula C34H42ClN5O7 and a molecular weight of 668.19 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate
PubChem CID156858665
Molecular FormulaC34H42ClN5O7
Molecular Weight668.19 g/mol
Exact Mass667.28
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC/C=C/c3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3Cl)cc21
InChIInChI=1S/C34H42ClN5O7/c1-34(2,3)47-32(44)37-23(14-17-28(36)41)20-46-27-12-8-11-22(30(27)35)10-7-5-6-9-21-13-15-24-26(19-21)39(4)33(45)40(24)25-16-18-29(42)38-31(25)43/h7-8,10-13,15,19,23,25H,5-6,9,14,16-18,20H2,1-4H3,(H2,36,41)(H,37,44)(H,38,42,43)/b10-7+/t23-,25?/m0/s1
InChIKeyCQBRZZQIVFROPF-BHOPKTRSSA-N
XLogP4.54
TPSA163.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.19
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate (CID 156858665) is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC/C=C/c3cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c3Cl)cc21.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate?
The InChIKey is CQBRZZQIVFROPF-BHOPKTRSSA-N. The full InChI is InChI=1S/C34H42ClN5O7/c1-34(2,3)47-32(44)37-23(14-17-28(36)41)20-46-27-12-8-11-22(30(27)35)10-7-5-6-9-21-13-15-24-26(19-21)39(4)33(45)40(24)25-16-18-29(42)38-31(25)43/h7-8,10-13,15,19,23,25H,5-6,9,14,16-18,20H2,1-4H3,(H2,36,41)(H,37,44)(H,38,42,43)/b10-7+/t23-,25?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 668.19 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[(E)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-1-enyl]phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156858665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).