(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid

C22H39N5O5 — CID 21309844

IUPAC(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCOCC2)CC1
InChIInChI=1S/C22H39N5O5/c23-22(24)26-10-4-18(5-11-26)32-14-8-17-3-1-2-9-27(17)21(30)19(15-20(28)29)25-16-6-12-31-13-7-16/h16-19,25H,1-15H2,(H3,23,24)(H,28,29)/t17-,19+/m1/s1
InChIKeyBWBZPHPODCWAME-MJGOQNOKSA-N
MW453.58 g/mol
LogP0.74
Rot. Bonds9

About (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid

(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid (PubChem CID 21309844) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid
PubChem CID21309844
Molecular FormulaC22H39N5O5
Molecular Weight453.58 g/mol
Exact Mass453.30
IUPAC Name(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCOCC2)CC1
InChIInChI=1S/C22H39N5O5/c23-22(24)26-10-4-18(5-11-26)32-14-8-17-3-1-2-9-27(17)21(30)19(15-20(28)29)25-16-6-12-31-13-7-16/h16-19,25H,1-15H2,(H3,23,24)(H,28,29)/t17-,19+/m1/s1
InChIKeyBWBZPHPODCWAME-MJGOQNOKSA-N
XLogP0.74
TPSA141.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 50.74
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'}

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Related Compounds

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride
CID 67558574
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
CID 67557513
4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
CID 57122217
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558808
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558991
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
ethyl 2-(cyclopropylamino)-4-(oxan-4-yloxy)butanoate
CID 55144526
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
1-[2-(2-aminooxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 82040224
3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 64895769
(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid
CID 102445463
benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate
CID 139809403

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid (CID 21309844) is (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid is [H]/N=C(\N)N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCOCC2)CC1.
What is the InChIKey of (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid?
The InChIKey is BWBZPHPODCWAME-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H39N5O5/c23-22(24)26-10-4-18(5-11-26)32-14-8-17-3-1-2-9-27(17)21(30)19(15-20(28)29)25-16-6-12-31-13-7-16/h16-19,25H,1-15H2,(H3,23,24)(H,28,29)/t17-,19+/m1/s1.
What are the key properties of (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid?
(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid has a molecular weight of 453.58 g/mol, XLogP of 0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 21309844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).