(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid

C26H44N4O5 — CID 58650126

IUPAC(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H44N4O5/c1-16(2)21(15-18(5)24(32)30-14-10-12-20(30)26(34)35)29(7)25(33)22(17(3)4)27-23(31)19-11-8-9-13-28(19)6/h15-17,19-22H,8-14H2,1-7H3,(H,27,31)(H,34,35)/b18-15+/t19?,20-,21+,22-/m0/s1
InChIKeyYKHHYSVEUUHTPS-GNAMONLZSA-N
MW492.66 g/mol
LogP2.12
Rot. Bonds9

About (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58650126) has the molecular formula C26H44N4O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID58650126
Molecular FormulaC26H44N4O5
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC Name(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H44N4O5/c1-16(2)21(15-18(5)24(32)30-14-10-12-20(30)26(34)35)29(7)25(33)22(17(3)4)27-23(31)19-11-8-9-13-28(19)6/h15-17,19-22H,8-14H2,1-7H3,(H,27,31)(H,34,35)/b18-15+/t19?,20-,21+,22-/m0/s1
InChIKeyYKHHYSVEUUHTPS-GNAMONLZSA-N
XLogP2.12
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid (CID 58650126) is (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YKHHYSVEUUHTPS-GNAMONLZSA-N. The full InChI is InChI=1S/C26H44N4O5/c1-16(2)21(15-18(5)24(32)30-14-10-12-20(30)26(34)35)29(7)25(33)22(17(3)4)27-23(31)19-11-8-9-13-28(19)6/h15-17,19-22H,8-14H2,1-7H3,(H,27,31)(H,34,35)/b18-15+/t19?,20-,21+,22-/m0/s1.
What are the key properties of (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 492.66 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58650126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).