[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate

C22H31N5O5 — CID 175130346

IUPAC[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](OC(=O)CN)C2CCCCC2)cc1O
InChIInChI=1S/C22H31N5O5/c23-11-18(29)32-19(14-4-2-1-3-5-14)22(31)27-9-8-16(27)21(30)26-12-13-6-7-15(20(24)25)17(28)10-13/h6-7,10,14,16,19,28H,1-5,8-9,11-12,23H2,(H3,24,25)(H,26,30)/t16-,19+/m0/s1
InChIKeyIGUBOBMWBFMXDS-QFBILLFUSA-N
MW445.52 g/mol
LogP0.34
Rot. Bonds8

About [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate

[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate (PubChem CID 175130346) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate
PubChem CID175130346
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](OC(=O)CN)C2CCCCC2)cc1O
InChIInChI=1S/C22H31N5O5/c23-11-18(29)32-19(14-4-2-1-3-5-14)22(31)27-9-8-16(27)21(30)26-12-13-6-7-15(20(24)25)17(28)10-13/h6-7,10,14,16,19,28H,1-5,8-9,11-12,23H2,(H3,24,25)(H,26,30)/t16-,19+/m0/s1
InChIKeyIGUBOBMWBFMXDS-QFBILLFUSA-N
XLogP0.34
TPSA171.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate?
The IUPAC name of [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate (CID 175130346) is [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate.
What is the SMILES notation for [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate?
The canonical SMILES for [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](OC(=O)CN)C2CCCCC2)cc1O.
What is the InChIKey of [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate?
The InChIKey is IGUBOBMWBFMXDS-QFBILLFUSA-N. The full InChI is InChI=1S/C22H31N5O5/c23-11-18(29)32-19(14-4-2-1-3-5-14)22(31)27-9-8-16(27)21(30)26-12-13-6-7-15(20(24)25)17(28)10-13/h6-7,10,14,16,19,28H,1-5,8-9,11-12,23H2,(H3,24,25)(H,26,30)/t16-,19+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate?
[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate has a molecular weight of 445.52 g/mol, XLogP of 0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate is sourced from PubChem (CID 175130346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).