[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate

C21H27N5O5 — CID 175552133

IUPAC[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate
SMILESNC(=O)O[C@@H](C(=O)N1CCC1C(=O)NCc1ccc2c(N)noc2c1)C1CCCCC1
InChIInChI=1S/C21H27N5O5/c22-18-14-7-6-12(10-16(14)31-25-18)11-24-19(27)15-8-9-26(15)20(28)17(30-21(23)29)13-4-2-1-3-5-13/h6-7,10,13,15,17H,1-5,8-9,11H2,(H2,22,25)(H2,23,29)(H,24,27)/t15?,17-/m1/s1
InChIKeyULWVZTCRWAOSTO-OMOCHNIRSA-N
MW429.48 g/mol
LogP1.67
Rot. Bonds6

About [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate

[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate (PubChem CID 175552133) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate.

Molecular Properties

Compound Name[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate
PubChem CID175552133
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate
SMILESNC(=O)O[C@@H](C(=O)N1CCC1C(=O)NCc1ccc2c(N)noc2c1)C1CCCCC1
InChIInChI=1S/C21H27N5O5/c22-18-14-7-6-12(10-16(14)31-25-18)11-24-19(27)15-8-9-26(15)20(28)17(30-21(23)29)13-4-2-1-3-5-13/h6-7,10,13,15,17H,1-5,8-9,11H2,(H2,22,25)(H2,23,29)(H,24,27)/t15?,17-/m1/s1
InChIKeyULWVZTCRWAOSTO-OMOCHNIRSA-N
XLogP1.67
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate
CID 175130346
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761
benzyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 54339679
(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150988
2-[[2-[2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 22665855
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
CID 158332814
1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 85055941
1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate
CID 134990660
(2S)-N-[(1-aminoisoquinolin-7-yl)methyl]-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 54572541
methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91593167
methyl N-[(1S)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91474792

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate?
The IUPAC name of [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate (CID 175552133) is [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate.
What is the SMILES notation for [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate?
The canonical SMILES for [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate is NC(=O)O[C@@H](C(=O)N1CCC1C(=O)NCc1ccc2c(N)noc2c1)C1CCCCC1.
What is the InChIKey of [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate?
The InChIKey is ULWVZTCRWAOSTO-OMOCHNIRSA-N. The full InChI is InChI=1S/C21H27N5O5/c22-18-14-7-6-12(10-16(14)31-25-18)11-24-19(27)15-8-9-26(15)20(28)17(30-21(23)29)13-4-2-1-3-5-13/h6-7,10,13,15,17H,1-5,8-9,11H2,(H2,22,25)(H2,23,29)(H,24,27)/t15?,17-/m1/s1.
What are the key properties of [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate?
[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate has a molecular weight of 429.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate is sourced from PubChem (CID 175552133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).