ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate

C28H36N4O5 — CID 142066924

About ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate

ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate (PubChem CID 142066924) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate
• PubChem CID: 142066924
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate
• SMILES: CCOC(=O)/C=C/C(C[C@@H]1CCNC1O)NC(=O)[C@H](Cc1ccccc1)N1CCc2c(C)c[nH]c2C1=O
• InChI: InChI=1S/C28H36N4O5/c1-3-37-24(33)10-9-21(16-20-11-13-29-26(20)34)31-27(35)23(15-19-7-5-4-6-8-19)32-14-12-22-18(2)17-30-25(22)28(32)36/h4-10,17,20-21,23,26,29-30,34H,3,11-16H2,1-2H3,(H,31,35)/b10-9+/t20-,21?,23-,26?/m0/s1
• InChIKey: ZOXJWDKZXJBZHM-UJDHFBLKSA-N
• XLogP: 1.85
• TPSA: 123.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate?

The IUPAC name of ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate (CID 142066924) is ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate.

What is the SMILES notation for ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate?

The canonical SMILES for ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate is CCOC(=O)/C=C/C(C[C@@H]1CCNC1O)NC(=O)[C@H](Cc1ccccc1)N1CCc2c(C)c[nH]c2C1=O.

What is the InChIKey of ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate?

The InChIKey is ZOXJWDKZXJBZHM-UJDHFBLKSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-3-37-24(33)10-9-21(16-20-11-13-29-26(20)34)31-27(35)23(15-19-7-5-4-6-8-19)32-14-12-22-18(2)17-30-25(22)28(32)36/h4-10,17,20-21,23,26,29-30,34H,3,11-16H2,1-2H3,(H,31,35)/b10-9+/t20-,21?,23-,26?/m0/s1.

What are the key properties of ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate?

ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate has a molecular weight of 508.62 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate is sourced from PubChem (CID 142066924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).