ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium

C35H58N5O7+ — CID 156867859

IUPACethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium
SMILESC=CC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCC[N+](C)(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C35H57N5O7/c1-5-32(41)36-18-23-46-25-27-47-26-24-45-22-17-33(42)37-30(16-10-13-21-40(3,4)6-2)34(43)38-31(28-29-14-8-7-9-15-29)35(44)39-19-11-12-20-39/h5,7-9,14-15,30-31H,1,6,10-13,16-28H2,2-4H3,(H2-,36,37,38,41,42,43)/p+1/t30-,31-/m0/s1
InChIKeyZPIZCUGKRXSWRD-CONSDPRKSA-O
MW660.88 g/mol
LogP1.83
Rot. Bonds25

About ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium

ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium (PubChem CID 156867859) has the molecular formula C35H58N5O7+ and a molecular weight of 660.88 g/mol. Its IUPAC name is ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium
PubChem CID156867859
Molecular FormulaC35H58N5O7+
Molecular Weight660.88 g/mol
Exact Mass660.43
IUPAC Nameethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium
SMILESC=CC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCC[N+](C)(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C35H57N5O7/c1-5-32(41)36-18-23-46-25-27-47-26-24-45-22-17-33(42)37-30(16-10-13-21-40(3,4)6-2)34(43)38-31(28-29-14-8-7-9-15-29)35(44)39-19-11-12-20-39/h5,7-9,14-15,30-31H,1,6,10-13,16-28H2,2-4H3,(H2-,36,37,38,41,42,43)/p+1/t30-,31-/m0/s1
InChIKeyZPIZCUGKRXSWRD-CONSDPRKSA-O
XLogP1.83
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.88
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium with MolForge

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Related Compounds

3-(2-methoxyethoxy)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 95288338
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]butanamide
CID 110347349
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
(Z)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]octadec-9-enamide
CID 14500780
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
5-(4-methylphenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)pentanamide
CID 60611406
2-(2-methoxyethylamino)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide;hydrochloride
CID 119762028
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
3-(2-aminophenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 120610126
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium?
The IUPAC name of ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium (CID 156867859) is ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium?
The canonical SMILES for ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium is C=CC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCC[N+](C)(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium?
The InChIKey is ZPIZCUGKRXSWRD-CONSDPRKSA-O. The full InChI is InChI=1S/C35H57N5O7/c1-5-32(41)36-18-23-46-25-27-47-26-24-45-22-17-33(42)37-30(16-10-13-21-40(3,4)6-2)34(43)38-31(28-29-14-8-7-9-15-29)35(44)39-19-11-12-20-39/h5,7-9,14-15,30-31H,1,6,10-13,16-28H2,2-4H3,(H2-,36,37,38,41,42,43)/p+1/t30-,31-/m0/s1.
What are the key properties of ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium?
ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium has a molecular weight of 660.88 g/mol, XLogP of 1.83, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium is sourced from PubChem (CID 156867859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).