tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate

C17H24N4O4 — CID 94509187

IUPACtert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H24N4O4/c1-9(11-6-7-12-13(8-11)21-15(23)20-12)18-14(22)10(2)19-16(24)25-17(3,4)5/h6-10H,1-5H3,(H,18,22)(H,19,24)(H2,20,21,23)/t9-,10+/m0/s1
InChIKeyJOUCYJMOWBTGFN-VHSXEESVSA-N
MW348.40 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate (PubChem CID 94509187) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate
PubChem CID94509187
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H24N4O4/c1-9(11-6-7-12-13(8-11)21-15(23)20-12)18-14(22)10(2)19-16(24)25-17(3,4)5/h6-10H,1-5H3,(H,18,22)(H,19,24)(H2,20,21,23)/t9-,10+/m0/s1
InChIKeyJOUCYJMOWBTGFN-VHSXEESVSA-N
XLogP1.95
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 63787964
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
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tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 97020644
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
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5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
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tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate (CID 94509187) is tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate?
The InChIKey is JOUCYJMOWBTGFN-VHSXEESVSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-9(11-6-7-12-13(8-11)21-15(23)20-12)18-14(22)10(2)19-16(24)25-17(3,4)5/h6-10H,1-5H3,(H,18,22)(H,19,24)(H2,20,21,23)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 94509187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).