ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene

C28H44N4O3 — CID 143073968

IUPACethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene
SMILESC=CC.CC.O=C(O)CNC(Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C23H32N4O3.C3H6.C2H6/c28-22(14-21(25-16-23(29)30)13-19-5-2-1-3-6-19)18-27-11-9-26(10-12-27)17-20-7-4-8-24-15-20;1-3-2;1-2/h1-8,15,21-22,25,28H,9-14,16-18H2,(H,29,30);3H,1H2,2H3;1-2H3/t21?,22-;;/m0../s1
InChIKeyZRKCWOXTPSARNG-AVSYJSCDSA-N
MW484.69 g/mol
LogP3.45
Rot. Bonds11

About ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene

ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene (PubChem CID 143073968) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene
PubChem CID143073968
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Nameethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene
SMILESC=CC.CC.O=C(O)CNC(Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C23H32N4O3.C3H6.C2H6/c28-22(14-21(25-16-23(29)30)13-19-5-2-1-3-6-19)18-27-11-9-26(10-12-27)17-20-7-4-8-24-15-20;1-3-2;1-2/h1-8,15,21-22,25,28H,9-14,16-18H2,(H,29,30);3H,1H2,2H3;1-2H3/t21?,22-;;/m0../s1
InChIKeyZRKCWOXTPSARNG-AVSYJSCDSA-N
XLogP3.45
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 143073874
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
2-(butan-2-ylamino)acetic acid;3-pyridin-3-ylpropanoic acid
CID 67301169
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
2-[[1-(4-aminophenyl)-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid;ethane
CID 143930421
(3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene
CID 142856343

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene?
The IUPAC name of ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene (CID 143073968) is ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene.
What is the SMILES notation for ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene?
The canonical SMILES for ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene is C=CC.CC.O=C(O)CNC(Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)CC1.
What is the InChIKey of ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene?
The InChIKey is ZRKCWOXTPSARNG-AVSYJSCDSA-N. The full InChI is InChI=1S/C23H32N4O3.C3H6.C2H6/c28-22(14-21(25-16-23(29)30)13-19-5-2-1-3-6-19)18-27-11-9-26(10-12-27)17-20-7-4-8-24-15-20;1-3-2;1-2/h1-8,15,21-22,25,28H,9-14,16-18H2,(H,29,30);3H,1H2,2H3;1-2H3/t21?,22-;;/m0../s1.
What are the key properties of ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene?
ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene has a molecular weight of 484.69 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene is sourced from PubChem (CID 143073968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).