lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate

C23H22LiN3O5 — CID 23698505

IUPAClithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
SMILESN/C(=N/C(=O)OCc1ccccc1)c1ccc(CNC(=O)C2=CCCC2C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C23H23N3O5.Li/c24-20(26-23(30)31-14-16-5-2-1-3-6-16)17-11-9-15(10-12-17)13-25-21(27)18-7-4-8-19(18)22(28)29;/h1-3,5-7,9-12,19H,4,8,13-14H2,(H,25,27)(H,28,29)(H2,24,26,30);/q;+1/p-1
InChIKeyAMRWWFNEULRPTQ-UHFFFAOYSA-M
MW427.39 g/mol
LogP-1.56
Rot. Bonds7

About lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate

lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate (PubChem CID 23698505) has the molecular formula C23H22LiN3O5 and a molecular weight of 427.39 g/mol. Its IUPAC name is lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namelithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
PubChem CID23698505
Molecular FormulaC23H22LiN3O5
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC Namelithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
SMILESN/C(=N/C(=O)OCc1ccccc1)c1ccc(CNC(=O)C2=CCCC2C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C23H23N3O5.Li/c24-20(26-23(30)31-14-16-5-2-1-3-6-16)17-11-9-15(10-12-17)13-25-21(27)18-7-4-8-19(18)22(28)29;/h1-3,5-7,9-12,19H,4,8,13-14H2,(H,25,27)(H,28,29)(H2,24,26,30);/q;+1/p-1
InChIKeyAMRWWFNEULRPTQ-UHFFFAOYSA-M
XLogP-1.56
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451769
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
methyl 2-(benzylcarbamoyl)cyclohex-2-ene-1-carboxylate
CID 11065619
benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159773774
benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 75994496
benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 10962783
benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 57366108
benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 175136274
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
CID 11849329
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
CID 58821215

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate?
The IUPAC name of lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate (CID 23698505) is lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate is N/C(=N/C(=O)OCc1ccccc1)c1ccc(CNC(=O)C2=CCCC2C(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate?
The InChIKey is AMRWWFNEULRPTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N3O5.Li/c24-20(26-23(30)31-14-16-5-2-1-3-6-16)17-11-9-15(10-12-17)13-25-21(27)18-7-4-8-19(18)22(28)29;/h1-3,5-7,9-12,19H,4,8,13-14H2,(H,25,27)(H,28,29)(H2,24,26,30);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate?
lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate has a molecular weight of 427.39 g/mol, XLogP of -1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 23698505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).