1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C24H43N5O4 — CID 160607288

About 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 160607288) has the molecular formula C24H43N5O4 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 160607288
• Molecular Formula: C24H43N5O4
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.33
• IUPAC Name: 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](C)/C=C/[C@H](C)NC)C(C)C)C(=O)NC
• InChI: InChI=1S/C24H43N5O4/c1-8-10-18(21(30)26-7)27-23(32)20(15(2)3)28-22(31)19-11-9-14-29(19)24(33)16(4)12-13-17(5)25-6/h12-13,15-20,25H,8-11,14H2,1-7H3,(H,26,30)(H,27,32)(H,28,31)/b13-12+/t16-,17-,18-,19?,20-/m0/s1
• InChIKey: FUEVEDWDNMIVRF-BBFRCCDRSA-N
• XLogP: 0.95
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 160607288) is 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](C)/C=C/[C@H](C)NC)C(C)C)C(=O)NC.

What is the InChIKey of 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FUEVEDWDNMIVRF-BBFRCCDRSA-N. The full InChI is InChI=1S/C24H43N5O4/c1-8-10-18(21(30)26-7)27-23(32)20(15(2)3)28-22(31)19-11-9-14-29(19)24(33)16(4)12-13-17(5)25-6/h12-13,15-20,25H,8-11,14H2,1-7H3,(H,26,30)(H,27,32)(H,28,31)/b13-12+/t16-,17-,18-,19?,20-/m0/s1.

What are the key properties of 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 0.95, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]-N-[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160607288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).