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

C30H41N5O7 — CID 15547373

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

ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 15547373) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 15547373
• Molecular Formula: C30H41N5O7
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.30
• IUPAC Name: ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1
• InChI: InChI=1S/C30H41N5O7/c1-6-41-27(37)15-13-22(12-14-26(31)36)32-29(39)25(18-21-10-8-7-9-11-21)35(5)30(40)24(16-19(2)3)33-28(38)23-17-20(4)42-34-23/h7-11,13,15,17,19,22,24-25H,6,12,14,16,18H2,1-5H3,(H2,31,36)(H,32,39)(H,33,38)/b15-13+/t22-,24-,25-/m0/s1
• InChIKey: GCMBSRPWEFZQKW-DEUOMTTOSA-N
• XLogP: 2.07
• TPSA: 173.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
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 ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 15547373) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

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

The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1.

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

The InChIKey is GCMBSRPWEFZQKW-DEUOMTTOSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-6-41-27(37)15-13-22(12-14-26(31)36)32-29(39)25(18-21-10-8-7-9-11-21)35(5)30(40)24(16-19(2)3)33-28(38)23-17-20(4)42-34-23/h7-11,13,15,17,19,22,24-25H,6,12,14,16,18H2,1-5H3,(H2,31,36)(H,32,39)(H,33,38)/b15-13+/t22-,24-,25-/m0/s1.

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

ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 583.69 g/mol, XLogP of 2.07, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 15547373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).