ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C28H31N5O7 — CID 6477663

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6477663) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 6477663
• Molecular Formula: C28H31N5O7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
• InChI: InChI=1S/C28H31N5O7/c1-3-39-25(35)14-12-20(11-13-24(29)34)30-27(37)23(17-19-8-5-4-6-9-19)33-15-7-10-21(28(33)38)31-26(36)22-16-18(2)40-32-22/h4-10,12,14-16,20,23H,3,11,13,17H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)/b14-12+/t20-,23-/m0/s1
• InChIKey: HKJMCGWFMMWZMS-YIGWSHRMSA-N
• XLogP: 2.05
• TPSA: 175.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6477663) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O.

What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is HKJMCGWFMMWZMS-YIGWSHRMSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-3-39-25(35)14-12-20(11-13-24(29)34)30-27(37)23(17-19-8-5-4-6-9-19)33-15-7-10-21(28(33)38)31-26(36)22-16-18(2)40-32-22/h4-10,12,14-16,20,23H,3,11,13,17H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)/b14-12+/t20-,23-/m0/s1.

What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 549.58 g/mol, XLogP of 2.05, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).