2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid

C29H36N4O8 — CID 139747108

About 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid

2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid (PubChem CID 139747108) has the molecular formula C29H36N4O8 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid
• PubChem CID: 139747108
• Molecular Formula: C29H36N4O8
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OCC2CO2)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C29H36N4O8/c1-18(2)12-23(28(38)31-15-26(35)36)33-29(39)24(13-19-6-4-3-5-7-19)32-25(34)14-30-27(37)20-8-10-21(11-9-20)40-16-22-17-41-22/h3-11,18,22-24H,12-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H,33,39)(H,35,36)/t22?,23-,24-/m0/s1
• InChIKey: FVWRZMGMROJLIM-VYCPFJESSA-N
• XLogP: 0.65
• TPSA: 175.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid (CID 139747108) is 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OCC2CO2)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

The InChIKey is FVWRZMGMROJLIM-VYCPFJESSA-N. The full InChI is InChI=1S/C29H36N4O8/c1-18(2)12-23(28(38)31-15-26(35)36)33-29(39)24(13-19-6-4-3-5-7-19)32-25(34)14-30-27(37)20-8-10-21(11-9-20)40-16-22-17-41-22/h3-11,18,22-24H,12-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H,33,39)(H,35,36)/t22?,23-,24-/m0/s1.

What are the key properties of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 568.63 g/mol, XLogP of 0.65, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[4-(oxiran-2-ylmethoxy)benzoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 139747108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).