N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate

C34H69N5O4 — CID 161042792

IUPACN-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1CNCCC(C)C.CC(C)C.CC(C)N1CCCCC1.O
InChIInChI=1S/C22H40N4O3.C8H17N.C4H10.H2O/c1-16(2)9-10-23-13-19-8-7-11-26(19)22(29)18(5)12-20(17(3)4)25(6)21(28)14-24-15-27;1-8(2)9-6-4-3-5-7-9;1-4(2)3;/h12,15-17,19-20,23H,7-11,13-14H2,1-6H3,(H,24,27);8H,3-7H2,1-2H3;4H,1-3H3;1H2/b18-12+;;;/t19-,20+;;;/m0.../s1
InChIKeyLNISNLFWWLDDSM-MSWINISQSA-N
MW611.96 g/mol
LogP4.51
Rot. Bonds13

About N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate

N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate (PubChem CID 161042792) has the molecular formula C34H69N5O4 and a molecular weight of 611.96 g/mol. Its IUPAC name is N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate.

Molecular Properties

Compound NameN-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate
PubChem CID161042792
Molecular FormulaC34H69N5O4
Molecular Weight611.96 g/mol
Exact Mass611.53
IUPAC NameN-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1CNCCC(C)C.CC(C)C.CC(C)N1CCCCC1.O
InChIInChI=1S/C22H40N4O3.C8H17N.C4H10.H2O/c1-16(2)9-10-23-13-19-8-7-11-26(19)22(29)18(5)12-20(17(3)4)25(6)21(28)14-24-15-27;1-8(2)9-6-4-3-5-7-9;1-4(2)3;/h12,15-17,19-20,23H,7-11,13-14H2,1-6H3,(H,24,27);8H,3-7H2,1-2H3;4H,1-3H3;1H2/b18-12+;;;/t19-,20+;;;/m0.../s1
InChIKeyLNISNLFWWLDDSM-MSWINISQSA-N
XLogP4.51
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.96
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 157073061
(2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 161482481
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 159095057
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
CID 159886689
1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine
CID 157167035
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene
CID 159378140
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123981028
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273473
(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123538932
N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
CID 160628977

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate?
The IUPAC name of N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate (CID 161042792) is N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate.
What is the SMILES notation for N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate?
The canonical SMILES for N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1CNCCC(C)C.CC(C)C.CC(C)N1CCCCC1.O.
What is the InChIKey of N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate?
The InChIKey is LNISNLFWWLDDSM-MSWINISQSA-N. The full InChI is InChI=1S/C22H40N4O3.C8H17N.C4H10.H2O/c1-16(2)9-10-23-13-19-8-7-11-26(19)22(29)18(5)12-20(17(3)4)25(6)21(28)14-24-15-27;1-8(2)9-6-4-3-5-7-9;1-4(2)3;/h12,15-17,19-20,23H,7-11,13-14H2,1-6H3,(H,24,27);8H,3-7H2,1-2H3;4H,1-3H3;1H2/b18-12+;;;/t19-,20+;;;/m0.../s1.
What are the key properties of N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate?
N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate has a molecular weight of 611.96 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate is sourced from PubChem (CID 161042792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).