cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate

C22H40N2O4 — CID 70060743

IUPACcyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](CN[C@@H](C(C)C)C(O)C1CC1=O)NC(=O)OCC1CCCCC1
InChIInChI=1S/C22H40N2O4/c1-14(2)10-17(24-22(27)28-13-16-8-6-5-7-9-16)12-23-20(15(3)4)21(26)18-11-19(18)25/h14-18,20-21,23,26H,5-13H2,1-4H3,(H,24,27)/t17-,18?,20+,21?/m1/s1
InChIKeyWGJCHIMDBDAEOV-OMZYAQQMSA-N
MW396.57 g/mol
LogP3.27
Rot. Bonds11

About cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate

cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 70060743) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID70060743
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Namecyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](CN[C@@H](C(C)C)C(O)C1CC1=O)NC(=O)OCC1CCCCC1
InChIInChI=1S/C22H40N2O4/c1-14(2)10-17(24-22(27)28-13-16-8-6-5-7-9-16)12-23-20(15(3)4)21(26)18-11-19(18)25/h14-18,20-21,23,26H,5-13H2,1-4H3,(H,24,27)/t17-,18?,20+,21?/m1/s1
InChIKeyWGJCHIMDBDAEOV-OMZYAQQMSA-N
XLogP3.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate (CID 70060743) is cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate is CC(C)C[C@H](CN[C@@H](C(C)C)C(O)C1CC1=O)NC(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is WGJCHIMDBDAEOV-OMZYAQQMSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-14(2)10-17(24-22(27)28-13-16-8-6-5-7-9-16)12-23-20(15(3)4)21(26)18-11-19(18)25/h14-18,20-21,23,26H,5-13H2,1-4H3,(H,24,27)/t17-,18?,20+,21?/m1/s1.
What are the key properties of cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 396.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[(2R)-1-[[(2S)-1-hydroxy-3-methyl-1-(2-oxocyclopropyl)butan-2-yl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 70060743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).