methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C29H50N4O5 — CID 21032106

IUPACmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
InChIInChI=1S/C29H50N4O5/c1-18(2)24(17-21(7)27(35)33-16-12-14-23(33)29(37)38-9)31(8)28(36)25(19(3)4)30-26(34)22-13-10-11-15-32(22)20(5)6/h17-20,22-25H,10-16H2,1-9H3,(H,30,34)/b21-17+
InChIKeyWQSFDEFQQVWYTE-HEHNFIMWSA-N
MW534.74 g/mol
LogP2.98
Rot. Bonds10

About methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 21032106) has the molecular formula C29H50N4O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID21032106
Molecular FormulaC29H50N4O5
Molecular Weight534.74 g/mol
Exact Mass534.38
IUPAC Namemethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
InChIInChI=1S/C29H50N4O5/c1-18(2)24(17-21(7)27(35)33-16-12-14-23(33)29(37)38-9)31(8)28(36)25(19(3)4)30-26(34)22-13-10-11-15-32(22)20(5)6/h17-20,22-25H,10-16H2,1-9H3,(H,30,34)/b21-17+
InChIKeyWQSFDEFQQVWYTE-HEHNFIMWSA-N
XLogP2.98
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 21032106) is methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C.
What is the InChIKey of methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is WQSFDEFQQVWYTE-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H50N4O5/c1-18(2)24(17-21(7)27(35)33-16-12-14-23(33)29(37)38-9)31(8)28(36)25(19(3)4)30-26(34)22-13-10-11-15-32(22)20(5)6/h17-20,22-25H,10-16H2,1-9H3,(H,30,34)/b21-17+.
What are the key properties of methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 21032106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).