(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride

C22H43Cl2N5O4 — CID 67558574

IUPAC(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC(CC)CC)CC1
InChIInChI=1S/C22H41N5O4.2ClH/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24;;/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29);2*1H/t17?,19-;;/m0../s1
InChIKeyLWGGWZNPSVWLGP-KGSYHEICSA-N
MW512.52 g/mol
LogP2.60
Rot. Bonds11

About (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride (PubChem CID 67558574) has the molecular formula C22H43Cl2N5O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride
PubChem CID67558574
Molecular FormulaC22H43Cl2N5O4
Molecular Weight512.52 g/mol
Exact Mass511.27
IUPAC Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC(CC)CC)CC1
InChIInChI=1S/C22H41N5O4.2ClH/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24;;/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29);2*1H/t17?,19-;;/m0../s1
InChIKeyLWGGWZNPSVWLGP-KGSYHEICSA-N
XLogP2.60
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.60
H-Bond Donors ≤ 54
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

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
CID 67557513
(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid
CID 21309844
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
1-[2-(2-aminooxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 82040224
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
(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
tert-butyl (3S)-4-[2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 10974923
3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 64895769
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
3-[1-(3-amino-2-methylpropanoyl)piperidin-2-yl]propanoic acid
CID 62668947

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride?
The IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride (CID 67558574) is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride.
What is the SMILES notation for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride?
The canonical SMILES for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC(CC)CC)CC1.
What is the InChIKey of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride?
The InChIKey is LWGGWZNPSVWLGP-KGSYHEICSA-N. The full InChI is InChI=1S/C22H41N5O4.2ClH/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24;;/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29);2*1H/t17?,19-;;/m0../s1.
What are the key properties of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride?
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride has a molecular weight of 512.52 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride is sourced from PubChem (CID 67558574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).