(6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C28H26N4O6 — CID 59901733

About (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 59901733) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• PubChem CID: 59901733
• Molecular Formula: C28H26N4O6
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
• SMILES: O=C(/C=C/c1ccccc1)Nc1cnc2n(c1=O)[C@H](C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1)CC2
• InChI: InChI=1S/C28H26N4O6/c33-24(14-11-18-7-3-1-4-8-18)30-21-16-29-23-13-12-22(32(23)27(21)36)26(35)31-20-15-25(34)38-28(20)37-17-19-9-5-2-6-10-19/h1-11,14,16,20,22,28H,12-13,15,17H2,(H,30,33)(H,31,35)/b14-11+/t20-,22-,28?/m0/s1
• InChIKey: HKUQECCPJXWEDK-LYOKQYCCSA-N
• XLogP: 2.36
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
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 (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 59901733) is (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is O=C(/C=C/c1ccccc1)Nc1cnc2n(c1=O)[C@H](C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1)CC2.

What is the InChIKey of (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is HKUQECCPJXWEDK-LYOKQYCCSA-N. The full InChI is InChI=1S/C28H26N4O6/c33-24(14-11-18-7-3-1-4-8-18)30-21-16-29-23-13-12-22(32(23)27(21)36)26(35)31-20-15-25(34)38-28(20)37-17-19-9-5-2-6-10-19/h1-11,14,16,20,22,28H,12-13,15,17H2,(H,30,33)(H,31,35)/b14-11+/t20-,22-,28?/m0/s1.

What are the key properties of (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

(6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 59901733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).