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

C29H36N4O8 — CID 118104222

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

(2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 118104222) has the molecular formula C29H36N4O8 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 118104222
• Molecular Formula: C29H36N4O8
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.25
• IUPAC Name: (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccn(CC(=O)N[C@H](C(=O)O)C(C)CC)c1=O
• InChI: InChI=1S/C29H36N4O8/c1-4-19(3)25(29(39)40)32-23(34)18-33-17-11-15-22(28(33)38)31-27(37)21(14-9-10-16-24(35)41-5-2)30-26(36)20-12-7-6-8-13-20/h6-8,10-13,15-17,19,21,25H,4-5,9,14,18H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)(H,39,40)/b16-10+/t19?,21-,25-/m0/s1
• InChIKey: OWCFVFHYYZCEHE-BBQCHBKJSA-N
• XLogP: 2.10
• TPSA: 172.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid (CID 118104222) is (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid is CCOC(=O)/C=C/CC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccn(CC(=O)N[C@H](C(=O)O)C(C)CC)c1=O.

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

The InChIKey is OWCFVFHYYZCEHE-BBQCHBKJSA-N. The full InChI is InChI=1S/C29H36N4O8/c1-4-19(3)25(29(39)40)32-23(34)18-33-17-11-15-22(28(33)38)31-27(37)21(14-9-10-16-24(35)41-5-2)30-26(36)20-12-7-6-8-13-20/h6-8,10-13,15-17,19,21,25H,4-5,9,14,18H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)(H,39,40)/b16-10+/t19?,21-,25-/m0/s1.

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

(2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 568.63 g/mol, XLogP of 2.10, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 118104222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).