N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane

C35H66N4O4 — CID 143023440

IUPACN-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCCCC1CCCCCCO.CCC
InChIInChI=1S/C32H58N4O4.C3H8/c1-24(2)29(33-30(38)28-18-12-14-20-35(28)25(3)4)32(40)34(6)22-19-26(5)31(39)36-21-13-9-11-17-27(36)16-10-7-8-15-23-37;1-3-2/h19,24-25,27-29,37H,7-18,20-23H2,1-6H3,(H,33,38);3H2,1-2H3/b26-19+;
InChIKeyOTPDZPIRDMLCLY-MGXPCBRFSA-N
MW606.94 g/mol
LogP5.93
Rot. Bonds14

About N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane

N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane (PubChem CID 143023440) has the molecular formula C35H66N4O4 and a molecular weight of 606.94 g/mol. Its IUPAC name is N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane.

Molecular Properties

Compound NameN-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane
PubChem CID143023440
Molecular FormulaC35H66N4O4
Molecular Weight606.94 g/mol
Exact Mass606.51
IUPAC NameN-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCCCC1CCCCCCO.CCC
InChIInChI=1S/C32H58N4O4.C3H8/c1-24(2)29(33-30(38)28-18-12-14-20-35(28)25(3)4)32(40)34(6)22-19-26(5)31(39)36-21-13-9-11-17-27(36)16-10-7-8-15-23-37;1-3-2/h19,24-25,27-29,37H,7-18,20-23H2,1-6H3,(H,33,38);3H2,1-2H3/b26-19+;
InChIKeyOTPDZPIRDMLCLY-MGXPCBRFSA-N
XLogP5.93
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142813330
(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
CID 142813698
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650564
(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 91598218
N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 21031638
(2R)-N-[(2S)-1-[[(3S)-6-(6-hydroxyhexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 90901616
cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 91372089
methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 142813449
cyclobutyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 90864597
tert-butyl (2R)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 58650203
(E)-N-(3-hydroxypropyl)-2-methyl-5-[methyl-[3-methyl-2-[1-(1-propan-2-ylpiperidin-2-yl)ethenylamino]butanoyl]amino]pent-2-enamide
CID 143023918
N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650530

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane?
The IUPAC name of N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane (CID 143023440) is N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane.
What is the SMILES notation for N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane?
The canonical SMILES for N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane is C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCCCC1CCCCCCO.CCC.
What is the InChIKey of N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane?
The InChIKey is OTPDZPIRDMLCLY-MGXPCBRFSA-N. The full InChI is InChI=1S/C32H58N4O4.C3H8/c1-24(2)29(33-30(38)28-18-12-14-20-35(28)25(3)4)32(40)34(6)22-19-26(5)31(39)36-21-13-9-11-17-27(36)16-10-7-8-15-23-37;1-3-2/h19,24-25,27-29,37H,7-18,20-23H2,1-6H3,(H,33,38);3H2,1-2H3/b26-19+;.
What are the key properties of N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane?
N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane has a molecular weight of 606.94 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-4-[2-(6-hydroxyhexyl)azepan-1-yl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;propane is sourced from PubChem (CID 143023440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).