(2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

C24H32F2N4O6 — CID 143878552

About (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

(2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 143878552) has the molecular formula C24H32F2N4O6 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
• PubChem CID: 143878552
• Molecular Formula: C24H32F2N4O6
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.23
• IUPAC Name: (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
• SMILES: [H]/N=C(\C=C/NC[C@@H](O)CO)NC(=O)[C@H](CC(C)C)N1CC(Oc2c(F)ccc(OCC)c2F)=CC1=O
• InChI: InChI=1S/C24H32F2N4O6/c1-4-35-19-6-5-17(25)23(22(19)26)36-16-10-21(33)30(12-16)18(9-14(2)3)24(34)29-20(27)7-8-28-11-15(32)13-31/h5-8,10,14-15,18,28,31-32H,4,9,11-13H2,1-3H3,(H2,27,29,34)/b8-7-/t15-,18+/m1/s1
• InChIKey: ZTWPSNUQILRKRF-JKNDDFDJSA-N
• XLogP: 1.43
• TPSA: 144.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 143878552) is (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is [H]/N=C(\C=C/NC[C@@H](O)CO)NC(=O)[C@H](CC(C)C)N1CC(Oc2c(F)ccc(OCC)c2F)=CC1=O.

What is the InChIKey of (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

The InChIKey is ZTWPSNUQILRKRF-JKNDDFDJSA-N. The full InChI is InChI=1S/C24H32F2N4O6/c1-4-35-19-6-5-17(25)23(22(19)26)36-16-10-21(33)30(12-16)18(9-14(2)3)24(34)29-20(27)7-8-28-11-15(32)13-31/h5-8,10,14-15,18,28,31-32H,4,9,11-13H2,1-3H3,(H2,27,29,34)/b8-7-/t15-,18+/m1/s1.

What are the key properties of (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

(2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 510.54 g/mol, XLogP of 1.43, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-3-[[(2R)-2,3-dihydroxypropyl]amino]prop-2-enimidoyl]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 143878552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).