(2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid

C27H36N6O8 — CID 73052866

About (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 73052866) has the molecular formula C27H36N6O8 and a molecular weight of 572.62 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 73052866
• Molecular Formula: C27H36N6O8
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.26
• IUPAC Name: (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
• InChI: InChI=1S/C27H36N6O8/c1-5-17(3)23(27(39)40)31-21(34)15-33-13-9-11-19(26(33)38)30-24(36)18(10-7-8-12-22(35)41-6-2)29-25(37)20-14-28-16-32(20)4/h8-9,11-14,16-18,23H,5-7,10,15H2,1-4H3,(H,29,37)(H,30,36)(H,31,34)(H,39,40)/b12-8+/t17-,18+,23+/m1/s1
• InChIKey: MCLWEFBKEANYES-XSTLUJIKSA-N
• XLogP: 0.83
• TPSA: 190.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	0.83
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 (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid (CID 73052866) is (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid is CCOC(=O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O.

What is the InChIKey of (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is MCLWEFBKEANYES-XSTLUJIKSA-N. The full InChI is InChI=1S/C27H36N6O8/c1-5-17(3)23(27(39)40)31-21(34)15-33-13-9-11-19(26(33)38)30-24(36)18(10-7-8-12-22(35)41-6-2)29-25(37)20-14-28-16-32(20)4/h8-9,11-14,16-18,23H,5-7,10,15H2,1-4H3,(H,29,37)(H,30,36)(H,31,34)(H,39,40)/b12-8+/t17-,18+,23+/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?

(2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 572.62 g/mol, XLogP of 0.83, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 73052866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).