4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid

C27H38N4O10 — CID 72948824

About 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid

4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid (PubChem CID 72948824) has the molecular formula C27H38N4O10 and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 72948824
• Molecular Formula: C27H38N4O10
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)N[C@H](CC(C)C)C(=O)OC)c1=O
• InChI: InChI=1S/C27H38N4O10/c1-5-41-24(36)11-7-6-9-18(28-21(32)12-13-23(34)35)25(37)30-19-10-8-14-31(26(19)38)16-22(33)29-20(15-17(2)3)27(39)40-4/h7-8,10-11,14,17-18,20H,5-6,9,12-13,15-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,37)(H,34,35)/b11-7+/t18-,20+/m0/s1
• InChIKey: HPHBJCUMNIEPGE-NGNRUMAMSA-N
• XLogP: 0.74
• TPSA: 199.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid (CID 72948824) is 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)/C=C/CC[C@H](NC(=O)CCC(=O)O)C(=O)Nc1cccn(CC(=O)N[C@H](CC(C)C)C(=O)OC)c1=O.

What is the InChIKey of 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is HPHBJCUMNIEPGE-NGNRUMAMSA-N. The full InChI is InChI=1S/C27H38N4O10/c1-5-41-24(36)11-7-6-9-18(28-21(32)12-13-23(34)35)25(37)30-19-10-8-14-31(26(19)38)16-22(33)29-20(15-17(2)3)27(39)40-4/h7-8,10-11,14,17-18,20H,5-6,9,12-13,15-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,37)(H,34,35)/b11-7+/t18-,20+/m0/s1.

What are the key properties of 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid?

4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 578.62 g/mol, XLogP of 0.74, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 72948824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).