tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C22H31N5O5 — CID 89471952

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(/C(N)=N/O)cc1)C(N)=O
InChIInChI=1S/C22H31N5O5/c1-22(2,3)32-21(30)27-15-9-8-14(11-15)17(27)20(29)25-16(19(24)28)10-12-4-6-13(7-5-12)18(23)26-31/h4-7,14-17,31H,8-11H2,1-3H3,(H2,23,26)(H2,24,28)(H,25,29)/t14-,15+,16-,17-/m0/s1
InChIKeyLYMFWSNBHOITKW-YVSFHVDLSA-N
MW445.52 g/mol
LogP1.08
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89471952) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89471952
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(/C(N)=N/O)cc1)C(N)=O
InChIInChI=1S/C22H31N5O5/c1-22(2,3)32-21(30)27-15-9-8-14(11-15)17(27)20(29)25-16(19(24)28)10-12-4-6-13(7-5-12)18(23)26-31/h4-7,14-17,31H,8-11H2,1-3H3,(H2,23,26)(H2,24,28)(H,25,29)/t14-,15+,16-,17-/m0/s1
InChIKeyLYMFWSNBHOITKW-YVSFHVDLSA-N
XLogP1.08
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 24963037
{(S)-1-[(2S,3aS,7aS)-2-(4-carbamimidoyl-benzylcarbamoyl)-octahydro-indole-1-carbonyl]-2-methyl-butyl}-carbamic acid tert-butyl ester
CID 44441087
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 118736082
tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate
CID 127042136
[1-(3-Carbamimidoyl-benzyl)-2-(4-methyl-piperidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 4713404
tert-butyl N-[(2S)-3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 44362401
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140190
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
CID 118736081
Boc-D-Chg-Pro-NHBn(4-amidino)
CID 156851557
acetic acid;tert-butyl (2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 137633305
methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 147613534
ethyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 149024813

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 89471952) is tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(/C(N)=N/O)cc1)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LYMFWSNBHOITKW-YVSFHVDLSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-22(2,3)32-21(30)27-15-9-8-14(11-15)17(27)20(29)25-16(19(24)28)10-12-4-6-13(7-5-12)18(23)26-31/h4-7,14-17,31H,8-11H2,1-3H3,(H2,23,26)(H2,24,28)(H,25,29)/t14-,15+,16-,17-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89471952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).