tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate

C28H31N5O7 — CID 166152366

IUPACtert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(NC(=O)OCc3ccccc3)cc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H31N5O7/c1-16-29-24-19(25(36)31-20-10-11-22(34)32-26(20)37)12-18(30-27(38)39-15-17-8-6-5-7-9-17)13-21(24)33(16)14-23(35)40-28(2,3)4/h5-9,12-13,20H,10-11,14-15H2,1-4H3,(H,30,38)(H,31,36)(H,32,34,37)
InChIKeySYAJALULPCRGKV-UHFFFAOYSA-N
MW549.58 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate

tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate (PubChem CID 166152366) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate
PubChem CID166152366
Molecular FormulaC28H31N5O7
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC Nametert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(NC(=O)OCc3ccccc3)cc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C28H31N5O7/c1-16-29-24-19(25(36)31-20-10-11-22(34)32-26(20)37)12-18(30-27(38)39-15-17-8-6-5-7-9-17)13-21(24)33(16)14-23(35)40-28(2,3)4/h5-9,12-13,20H,10-11,14-15H2,1-4H3,(H,30,38)(H,31,36)(H,32,34,37)
InChIKeySYAJALULPCRGKV-UHFFFAOYSA-N
XLogP2.97
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[6-chloro-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
CID 166152553
tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
CID 166152012
2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
CID 166151719
tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 54490803
1-(2,6-dioxopiperidin-3-yl)-3-(5-phenylmethoxy-2-pyridinyl)urea
CID 153384906
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide
CID 166152517
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 175838749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate (CID 166152366) is tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate is Cc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(NC(=O)OCc3ccccc3)cc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate?
The InChIKey is SYAJALULPCRGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-16-29-24-19(25(36)31-20-10-11-22(34)32-26(20)37)12-18(30-27(38)39-15-17-8-6-5-7-9-17)13-21(24)33(16)14-23(35)40-28(2,3)4/h5-9,12-13,20H,10-11,14-15H2,1-4H3,(H,30,38)(H,31,36)(H,32,34,37).
What are the key properties of tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate?
tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate has a molecular weight of 549.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate is sourced from PubChem (CID 166152366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).