methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate

C24H42N4O5 — CID 161214902

About methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate

methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate (PubChem CID 161214902) has the molecular formula C24H42N4O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
• PubChem CID: 161214902
• Molecular Formula: C24H42N4O5
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.32
• IUPAC Name: methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
• 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)OC
• InChI: InChI=1S/C24H42N4O5/c1-8-10-18(24(32)33-7)26-22(30)20(15(2)3)27-21(29)19-11-9-14-28(19)23(31)16(4)12-13-17(5)25-6/h12-13,15-20,25H,8-11,14H2,1-7H3,(H,26,30)(H,27,29)/b13-12+/t16-,17-,18-,19?,20-/m0/s1
• InChIKey: IFCSMOVIDMVPCS-BBFRCCDRSA-N
• XLogP: 1.38
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate (CID 161214902) is methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate 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)OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?

The InChIKey is IFCSMOVIDMVPCS-BBFRCCDRSA-N. The full InChI is InChI=1S/C24H42N4O5/c1-8-10-18(24(32)33-7)26-22(30)20(15(2)3)27-21(29)19-11-9-14-28(19)23(31)16(4)12-13-17(5)25-6/h12-13,15-20,25H,8-11,14H2,1-7H3,(H,26,30)(H,27,29)/b13-12+/t16-,17-,18-,19?,20-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?

methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate has a molecular weight of 466.62 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-methyl-2-[[1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate is sourced from PubChem (CID 161214902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).