(2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid

C41H52N4O9 — CID 160857537

About (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid

(2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid (PubChem CID 160857537) has the molecular formula C41H52N4O9 and a molecular weight of 744.89 g/mol. Its IUPAC name is (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid
• PubChem CID: 160857537
• Molecular Formula: C41H52N4O9
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.37
• IUPAC Name: (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid
• SMILES: CCCC(CC(=O)C1[C@H]2CCC(=O)C2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C41H52N4O9/c1-6-10-26(38(50)35(49)19-27(41(53)54)17-25-11-8-7-9-12-25)18-34(48)37-28-13-14-32(46)30(28)22-45(37)40(52)36(24(4)5)44-39(51)29(23(2)3)20-33(47)31-21-42-15-16-43-31/h7-9,11-12,15-16,21,23-24,26-30,36-37H,6,10,13-14,17-20,22H2,1-5H3,(H,44,51)(H,53,54)/t26?,27-,28+,29?,30?,36+,37?/m1/s1
• InChIKey: VAPCBOUWXPCODK-TWMJZQOWSA-N
• XLogP: 4.12
• TPSA: 197.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid?

The IUPAC name of (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid (CID 160857537) is (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid.

What is the SMILES notation for (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid?

The canonical SMILES for (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid is CCCC(CC(=O)C1[C@H]2CCC(=O)C2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid?

The InChIKey is VAPCBOUWXPCODK-TWMJZQOWSA-N. The full InChI is InChI=1S/C41H52N4O9/c1-6-10-26(38(50)35(49)19-27(41(53)54)17-25-11-8-7-9-12-25)18-34(48)37-28-13-14-32(46)30(28)22-45(37)40(52)36(24(4)5)44-39(51)29(23(2)3)20-33(47)31-21-42-15-16-43-31/h7-9,11-12,15-16,21,23-24,26-30,36-37H,6,10,13-14,17-20,22H2,1-5H3,(H,44,51)(H,53,54)/t26?,27-,28+,29?,30?,36+,37?/m1/s1.

What are the key properties of (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid?

(2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid has a molecular weight of 744.89 g/mol, XLogP of 4.12, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-[(3aS)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid is sourced from PubChem (CID 160857537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).