tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

C22H36N4O6 — CID 16746584

IUPACtert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18(28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1
InChIKeyBHEFHSCQSORRQM-KBPBESRZSA-N
MW452.55 g/mol
LogP2.36
Rot. Bonds8

About tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (PubChem CID 16746584) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
PubChem CID16746584
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Nametert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18(28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1
InChIKeyBHEFHSCQSORRQM-KBPBESRZSA-N
XLogP2.36
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (CID 16746584) is tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The InChIKey is BHEFHSCQSORRQM-KBPBESRZSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18(28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate has a molecular weight of 452.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 16746584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).