ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C34H46N4O8 — CID 6478255

About ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478255) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 6478255
• Molecular Formula: C34H46N4O8
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H46N4O8/c1-5-44-27-16-12-24(13-17-27)21-29(32(41)36-26(14-18-30(35)39)15-19-31(40)45-6-2)37-33(42)28(20-23(3)4)38-34(43)46-22-25-10-8-7-9-11-25/h7-13,15-17,19,23,26,28-29H,5-6,14,18,20-22H2,1-4H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,43)/b19-15+/t26-,28-,29-/m0/s1
• InChIKey: RJPOBVORIRBJDK-AKEBQNQXSA-N
• XLogP: 3.32
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	3.32
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 ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 6478255) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is RJPOBVORIRBJDK-AKEBQNQXSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-5-44-27-16-12-24(13-17-27)21-29(32(41)36-26(14-18-30(35)39)15-19-31(40)45-6-2)37-33(42)28(20-23(3)4)38-34(43)46-22-25-10-8-7-9-11-25/h7-13,15-17,19,23,26,28-29H,5-6,14,18,20-22H2,1-4H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,43)/b19-15+/t26-,28-,29-/m0/s1.

What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 638.76 g/mol, XLogP of 3.32, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).