(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide

C25H31N7O6 — CID 135199823

About (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide

(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide (PubChem CID 135199823) has the molecular formula C25H31N7O6 and a molecular weight of 525.57 g/mol. Its IUPAC name is (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide.

Molecular Properties

• Compound Name: (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide
• PubChem CID: 135199823
• Molecular Formula: C25H31N7O6
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.23
• IUPAC Name: (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide
• SMILES: CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)C#N)NC(=O)c2cncn2C)c1=O
• InChI: InChI=1S/C25H31N7O6/c1-4-16(5-2)12-28-22(35)14-32-10-6-7-18(25(32)38)30-23(36)17(8-9-20(33)21(34)11-26)29-24(37)19-13-27-15-31(19)3/h6-7,10,13,15-17H,4-5,8-9,12,14H2,1-3H3,(H,28,35)(H,29,37)(H,30,36)/t17-/m0/s1
• InChIKey: CSPUJKZFQGAUEH-KRWDZBQOSA-N
• XLogP: 0.31
• TPSA: 185.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide?

The IUPAC name of (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide (CID 135199823) is (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide.

What is the SMILES notation for (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide?

The canonical SMILES for (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide is CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)C#N)NC(=O)c2cncn2C)c1=O.

What is the InChIKey of (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide?

The InChIKey is CSPUJKZFQGAUEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N7O6/c1-4-16(5-2)12-28-22(35)14-32-10-6-7-18(25(32)38)30-23(36)17(8-9-20(33)21(34)11-26)29-24(37)19-13-27-15-31(19)3/h6-7,10,13,15-17H,4-5,8-9,12,14H2,1-3H3,(H,28,35)(H,29,37)(H,30,36)/t17-/m0/s1.

What are the key properties of (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide?

(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide has a molecular weight of 525.57 g/mol, XLogP of 0.31, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide is sourced from PubChem (CID 135199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).