tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate

C20H24F2N4O4 — CID 167514728

IUPACtert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)c1nc2c(F)c3c(c(F)c2[nH]1)CC(C=O)C3
InChIInChI=1S/C20H24F2N4O4/c1-20(2,3)30-19(29)24-12(4-5-13(23)28)18-25-16-14(21)10-6-9(8-27)7-11(10)15(22)17(16)26-18/h8-9,12H,4-7H2,1-3H3,(H2,23,28)(H,24,29)(H,25,26)/t12-/m0/s1
InChIKeyWAMIPFVKXUWFAY-LBPRGKRZSA-N
MW422.43 g/mol
LogP2.59
Rot. Bonds6

About tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate

tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate (PubChem CID 167514728) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate
PubChem CID167514728
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)c1nc2c(F)c3c(c(F)c2[nH]1)CC(C=O)C3
InChIInChI=1S/C20H24F2N4O4/c1-20(2,3)30-19(29)24-12(4-5-13(23)28)18-25-16-14(21)10-6-9(8-27)7-11(10)15(22)17(16)26-18/h8-9,12H,4-7H2,1-3H3,(H2,23,28)(H,24,29)(H,25,26)/t12-/m0/s1
InChIKeyWAMIPFVKXUWFAY-LBPRGKRZSA-N
XLogP2.59
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156861926
tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 167514603
tert-butyl 4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 175552430
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-2-hydroxyethyl]carbamate
CID 102970126
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11313733
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 175552439
tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 102970150
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)ethyl]carbamate
CID 175571992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate (CID 167514728) is tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)c1nc2c(F)c3c(c(F)c2[nH]1)CC(C=O)C3.
What is the InChIKey of tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate?
The InChIKey is WAMIPFVKXUWFAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-20(2,3)30-19(29)24-12(4-5-13(23)28)18-25-16-14(21)10-6-9(8-27)7-11(10)15(22)17(16)26-18/h8-9,12H,4-7H2,1-3H3,(H2,23,28)(H,24,29)(H,25,26)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate?
tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate has a molecular weight of 422.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate is sourced from PubChem (CID 167514728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).