1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane

C43H68N4O6 — CID 158460066

IUPAC1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane
SMILESCC(C)C.CC(C)C(C)N1CCCCC1.COC(=O)CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H25N3O5.C14H12O.C10H21N.C4H10/c1-10(2)12(18(4)13(20)7-16-9-19)6-11(3)15(22)17-8-14(21)23-5;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-9(2)10(3)11-7-5-4-6-8-11;1-4(2)3/h6,9-10,12H,7-8H2,1-5H3,(H,16,19)(H,17,22);2-10H,1H3;9-10H,4-8H2,1-3H3;4H,1-3H3/b11-6+;;;/t12-;;;/m1.../s1
InChIKeyHFBFGNDULRGDOX-VUCMRPLDSA-N
MW737.04 g/mol
LogP6.86
Rot. Bonds13

About 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane

1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane (PubChem CID 158460066) has the molecular formula C43H68N4O6 and a molecular weight of 737.04 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane
PubChem CID158460066
Molecular FormulaC43H68N4O6
Molecular Weight737.04 g/mol
Exact Mass736.51
IUPAC Name1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane
SMILESCC(C)C.CC(C)C(C)N1CCCCC1.COC(=O)CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H25N3O5.C14H12O.C10H21N.C4H10/c1-10(2)12(18(4)13(20)7-16-9-19)6-11(3)15(22)17-8-14(21)23-5;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-9(2)10(3)11-7-5-4-6-8-11;1-4(2)3/h6,9-10,12H,7-8H2,1-5H3,(H,16,19)(H,17,22);2-10H,1H3;9-10H,4-8H2,1-3H3;4H,1-3H3/b11-6+;;;/t12-;;;/m1.../s1
InChIKeyHFBFGNDULRGDOX-VUCMRPLDSA-N
XLogP6.86
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.04
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane?
The IUPAC name of 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane (CID 158460066) is 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane.
What is the SMILES notation for 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane?
The canonical SMILES for 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane is CC(C)C.CC(C)C(C)N1CCCCC1.COC(=O)CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane?
The InChIKey is HFBFGNDULRGDOX-VUCMRPLDSA-N. The full InChI is InChI=1S/C15H25N3O5.C14H12O.C10H21N.C4H10/c1-10(2)12(18(4)13(20)7-16-9-19)6-11(3)15(22)17-8-14(21)23-5;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-9(2)10(3)11-7-5-4-6-8-11;1-4(2)3/h6,9-10,12H,7-8H2,1-5H3,(H,16,19)(H,17,22);2-10H,1H3;9-10H,4-8H2,1-3H3;4H,1-3H3/b11-6+;;;/t12-;;;/m1.../s1.
What are the key properties of 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane?
1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane has a molecular weight of 737.04 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)piperidine;methyl 2-[[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]amino]acetate;(4-methylphenyl)-phenylmethanone;2-methylpropane is sourced from PubChem (CID 158460066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).