ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate

C25H45N3O4 — CID 163669525

IUPACethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](CC)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
InChIInChI=1S/C25H45N3O4/c1-10-19(16-18(5)24(31)32-11-2)27(9)23(30)21(25(6,7)8)26-22(29)20-14-12-13-15-28(20)17(3)4/h16-17,19-21H,10-15H2,1-9H3,(H,26,29)/b18-16+/t19-,20+,21?/m0/s1
InChIKeyJBHKYJFJDOKKEH-ATNOIRFYSA-N
MW451.65 g/mol
LogP3.53
Rot. Bonds9

About ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate

ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate (PubChem CID 163669525) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
PubChem CID163669525
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Nameethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](CC)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
InChIInChI=1S/C25H45N3O4/c1-10-19(16-18(5)24(31)32-11-2)27(9)23(30)21(25(6,7)8)26-22(29)20-14-12-13-15-28(20)17(3)4/h16-17,19-21H,10-15H2,1-9H3,(H,26,29)/b18-16+/t19-,20+,21?/m0/s1
InChIKeyJBHKYJFJDOKKEH-ATNOIRFYSA-N
XLogP3.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate (CID 163669525) is ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](CC)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?
The InChIKey is JBHKYJFJDOKKEH-ATNOIRFYSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-10-19(16-18(5)24(31)32-11-2)27(9)23(30)21(25(6,7)8)26-22(29)20-14-12-13-15-28(20)17(3)4/h16-17,19-21H,10-15H2,1-9H3,(H,26,29)/b18-16+/t19-,20+,21?/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?
ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate has a molecular weight of 451.65 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate is sourced from PubChem (CID 163669525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).