methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane

C29H53N3O5 — CID 161039194

IUPACmethyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
SMILESCC(C)C.CN1CCCCC1.COC(=O)[C@@H]1CCCC1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C19H30N2O5.C6H13N.C4H10/c1-12(2)16(21(4)17(23)10-20-11-22)9-13(3)18(24)14-7-6-8-15(14)19(25)26-5;1-7-5-3-2-4-6-7;1-4(2)3/h9,11-12,14-16H,6-8,10H2,1-5H3,(H,20,22);2-6H2,1H3;4H,1-3H3/b13-9+;;/t14?,15-,16-;;/m1../s1
InChIKeyUAQVACOFXCLLEB-NBKNGGFNSA-N
MW523.76 g/mol
LogP4.08
Rot. Bonds9

About methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane

methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane (PubChem CID 161039194) has the molecular formula C29H53N3O5 and a molecular weight of 523.76 g/mol. Its IUPAC name is methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane.

Molecular Properties

Compound Namemethyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
PubChem CID161039194
Molecular FormulaC29H53N3O5
Molecular Weight523.76 g/mol
Exact Mass523.40
IUPAC Namemethyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
SMILESCC(C)C.CN1CCCCC1.COC(=O)[C@@H]1CCCC1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C19H30N2O5.C6H13N.C4H10/c1-12(2)16(21(4)17(23)10-20-11-22)9-13(3)18(24)14-7-6-8-15(14)19(25)26-5;1-7-5-3-2-4-6-7;1-4(2)3/h9,11-12,14-16H,6-8,10H2,1-5H3,(H,20,22);2-6H2,1H3;4H,1-3H3/b13-9+;;/t14?,15-,16-;;/m1../s1
InChIKeyUAQVACOFXCLLEB-NBKNGGFNSA-N
XLogP4.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane?
The IUPAC name of methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane (CID 161039194) is methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane.
What is the SMILES notation for methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane?
The canonical SMILES for methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane is CC(C)C.CN1CCCCC1.COC(=O)[C@@H]1CCCC1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane?
The InChIKey is UAQVACOFXCLLEB-NBKNGGFNSA-N. The full InChI is InChI=1S/C19H30N2O5.C6H13N.C4H10/c1-12(2)16(21(4)17(23)10-20-11-22)9-13(3)18(24)14-7-6-8-15(14)19(25)26-5;1-7-5-3-2-4-6-7;1-4(2)3/h9,11-12,14-16H,6-8,10H2,1-5H3,(H,20,22);2-6H2,1H3;4H,1-3H3/b13-9+;;/t14?,15-,16-;;/m1../s1.
What are the key properties of methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane?
methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane has a molecular weight of 523.76 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane is sourced from PubChem (CID 161039194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).