ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate

C24H35N5O5 — CID 118690738

IUPACethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)N(C)c1ccc(/C(N)=N/O)cc1)C1CCCCC1
InChIInChI=1S/C24H35N5O5/c1-3-34-20(30)15-26-21(16-7-5-4-6-8-16)24(32)29-14-13-19(29)23(31)28(2)18-11-9-17(10-12-18)22(25)27-33/h9-12,16,19,21,26,33H,3-8,13-15H2,1-2H3,(H2,25,27)/t19-,21+/m0/s1
InChIKeyYKKFPCDGRUDPJE-PZJWPPBQSA-N
MW473.57 g/mol
LogP1.45
Rot. Bonds9

About ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate

ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate (PubChem CID 118690738) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
PubChem CID118690738
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Nameethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)N(C)c1ccc(/C(N)=N/O)cc1)C1CCCCC1
InChIInChI=1S/C24H35N5O5/c1-3-34-20(30)15-26-21(16-7-5-4-6-8-16)24(32)29-14-13-19(29)23(31)28(2)18-11-9-17(10-12-18)22(25)27-33/h9-12,16,19,21,26,33H,3-8,13-15H2,1-2H3,(H2,25,27)/t19-,21+/m0/s1
InChIKeyYKKFPCDGRUDPJE-PZJWPPBQSA-N
XLogP1.45
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate (CID 118690738) is ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate is CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)N(C)c1ccc(/C(N)=N/O)cc1)C1CCCCC1.
What is the InChIKey of ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate?
The InChIKey is YKKFPCDGRUDPJE-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-3-34-20(30)15-26-21(16-7-5-4-6-8-16)24(32)29-14-13-19(29)23(31)28(2)18-11-9-17(10-12-18)22(25)27-33/h9-12,16,19,21,26,33H,3-8,13-15H2,1-2H3,(H2,25,27)/t19-,21+/m0/s1.
What are the key properties of ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate?
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate has a molecular weight of 473.57 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 118690738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).