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

C28H48N4O5 — CID 58649943

IUPAC(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C28H48N4O5/c1-17(2)23(16-20(7)26(34)32-15-11-13-22(32)28(36)37)30(8)27(35)24(18(3)4)29-25(33)21-12-9-10-14-31(21)19(5)6/h16-19,21-24H,9-15H2,1-8H3,(H,29,33)(H,36,37)/b20-16+/t21?,22-,23+,24-/m0/s1
InChIKeyZJRBSZRVQHODHK-NAZMTOPFSA-N
MW520.72 g/mol
LogP2.89
Rot. Bonds10

About (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58649943) has the molecular formula C28H48N4O5 and a molecular weight of 520.72 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID58649943
Molecular FormulaC28H48N4O5
Molecular Weight520.72 g/mol
Exact Mass520.36
IUPAC Name(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C28H48N4O5/c1-17(2)23(16-20(7)26(34)32-15-11-13-22(32)28(36)37)30(8)27(35)24(18(3)4)29-25(33)21-12-9-10-14-31(21)19(5)6/h16-19,21-24H,9-15H2,1-8H3,(H,29,33)(H,36,37)/b20-16+/t21?,22-,23+,24-/m0/s1
InChIKeyZJRBSZRVQHODHK-NAZMTOPFSA-N
XLogP2.89
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid (CID 58649943) is (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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)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-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZJRBSZRVQHODHK-NAZMTOPFSA-N. The full InChI is InChI=1S/C28H48N4O5/c1-17(2)23(16-20(7)26(34)32-15-11-13-22(32)28(36)37)30(8)27(35)24(18(3)4)29-25(33)21-12-9-10-14-31(21)19(5)6/h16-19,21-24H,9-15H2,1-8H3,(H,29,33)(H,36,37)/b20-16+/t21?,22-,23+,24-/m0/s1.
What are the key properties of (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-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-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 520.72 g/mol, XLogP of 2.89, 10 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-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58649943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).