methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate

C27H43N3O8 — CID 158026135

About methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate

methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate (PubChem CID 158026135) has the molecular formula C27H43N3O8 and a molecular weight of 537.65 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate
• PubChem CID: 158026135
• Molecular Formula: C27H43N3O8
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.31
• IUPAC Name: methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate
• SMILES: COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CCC(=O)C(N)=O)NC(C)=O)C(C)C)CC(C)C
• InChI: InChI=1S/C27H43N3O8/c1-15(2)12-18(27(37)38-6)13-24(34)21-8-7-11-30(21)26(36)19(16(3)4)14-23(33)20(29-17(5)31)9-10-22(32)25(28)35/h15-16,18-21H,7-14H2,1-6H3,(H2,28,35)(H,29,31)/t18-,19+,20+,21+/m1/s1
• InChIKey: FGPYYENGKDYSTP-ANULTFPQSA-N
• XLogP: 1.34
• TPSA: 170.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate?

The IUPAC name of methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate (CID 158026135) is methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate.

What is the SMILES notation for methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate?

The canonical SMILES for methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate is COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CCC(=O)C(N)=O)NC(C)=O)C(C)C)CC(C)C.

What is the InChIKey of methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate?

The InChIKey is FGPYYENGKDYSTP-ANULTFPQSA-N. The full InChI is InChI=1S/C27H43N3O8/c1-15(2)12-18(27(37)38-6)13-24(34)21-8-7-11-30(21)26(36)19(16(3)4)14-23(33)20(29-17(5)31)9-10-22(32)25(28)35/h15-16,18-21H,7-14H2,1-6H3,(H2,28,35)(H,29,31)/t18-,19+,20+,21+/m1/s1.

What are the key properties of methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate?

methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate has a molecular weight of 537.65 g/mol, XLogP of 1.34, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-[(2S)-1-[(2S,5S)-5-acetamido-9-amino-4,8,9-trioxo-2-propan-2-ylnonanoyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylpentanoate is sourced from PubChem (CID 158026135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).