tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide

C30H39N5O6 — CID 166152517

IUPACtert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide
SMILESC=C(CCC(C=O)NC(=O)c1cc(OCc2ccccc2)cc2c1nc(C)n2CC(=O)OC(C)(C)C)NC.NC=O
InChIInChI=1S/C29H36N4O5.CH3NO/c1-19(30-6)12-13-22(17-34)32-28(36)24-14-23(37-18-21-10-8-7-9-11-21)15-25-27(24)31-20(2)33(25)16-26(35)38-29(3,4)5;2-1-3/h7-11,14-15,17,22,30H,1,12-13,16,18H2,2-6H3,(H,32,36);1H,(H2,2,3)
InChIKeyVYHPVCCRIPWPOU-UHFFFAOYSA-N
MW565.67 g/mol
LogP3.18
Rot. Bonds12

About tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide

tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide (PubChem CID 166152517) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide
PubChem CID166152517
Molecular FormulaC30H39N5O6
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Nametert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide
SMILESC=C(CCC(C=O)NC(=O)c1cc(OCc2ccccc2)cc2c1nc(C)n2CC(=O)OC(C)(C)C)NC.NC=O
InChIInChI=1S/C29H36N4O5.CH3NO/c1-19(30-6)12-13-22(17-34)32-28(36)24-14-23(37-18-21-10-8-7-9-11-21)15-25-27(24)31-20(2)33(25)16-26(35)38-29(3,4)5;2-1-3/h7-11,14-15,17,22,30H,1,12-13,16,18H2,2-6H3,(H,32,36);1H,(H2,2,3)
InChIKeyVYHPVCCRIPWPOU-UHFFFAOYSA-N
XLogP3.18
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate
CID 166152366
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
CID 135313346
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
N-[4-(methylamino)-4-oxobutyl]-2,5-bis(phenylmethoxy)benzamide
CID 67653350
tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
CID 139827245
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide?
The IUPAC name of tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide (CID 166152517) is tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide.
What is the SMILES notation for tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide?
The canonical SMILES for tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide is C=C(CCC(C=O)NC(=O)c1cc(OCc2ccccc2)cc2c1nc(C)n2CC(=O)OC(C)(C)C)NC.NC=O.
What is the InChIKey of tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide?
The InChIKey is VYHPVCCRIPWPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5.CH3NO/c1-19(30-6)12-13-22(17-34)32-28(36)24-14-23(37-18-21-10-8-7-9-11-21)15-25-27(24)31-20(2)33(25)16-26(35)38-29(3,4)5;2-1-3/h7-11,14-15,17,22,30H,1,12-13,16,18H2,2-6H3,(H,32,36);1H,(H2,2,3).
What are the key properties of tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide?
tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide has a molecular weight of 565.67 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-4-[[5-(methylamino)-1-oxohex-5-en-2-yl]carbamoyl]-6-phenylmethoxybenzimidazol-1-yl]acetate;formamide is sourced from PubChem (CID 166152517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).