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

C27H37N7O8 — CID 135199878

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

methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate (PubChem CID 135199878) has the molecular formula C27H37N7O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate
• PubChem CID: 135199878
• Molecular Formula: C27H37N7O8
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.27
• IUPAC Name: methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate
• SMILES: CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NCC(=O)OC)NC(=O)c2cncn2C)c1=O
• InChI: InChI=1S/C27H37N7O8/c1-5-17(6-2)12-29-22(36)15-34-11-7-8-19(27(34)41)32-24(38)18(31-25(39)20-13-28-16-33(20)3)9-10-21(35)26(40)30-14-23(37)42-4/h7-8,11,13,16-18H,5-6,9-10,12,14-15H2,1-4H3,(H,29,36)(H,30,40)(H,31,39)(H,32,38)/t18-/m0/s1
• InChIKey: MFRGMYXWTFGLPK-SFHVURJKSA-N
• XLogP: -0.49
• TPSA: 199.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate (CID 135199878) is methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate.

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

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

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

The InChIKey is MFRGMYXWTFGLPK-SFHVURJKSA-N. The full InChI is InChI=1S/C27H37N7O8/c1-5-17(6-2)12-29-22(36)15-34-11-7-8-19(27(34)41)32-24(38)18(31-25(39)20-13-28-16-33(20)3)9-10-21(35)26(40)30-14-23(37)42-4/h7-8,11,13,16-18H,5-6,9-10,12,14-15H2,1-4H3,(H,29,36)(H,30,40)(H,31,39)(H,32,38)/t18-/m0/s1.

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

methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate has a molecular weight of 587.63 g/mol, XLogP of -0.49, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate is sourced from PubChem (CID 135199878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).