N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide

C29H35F2N5O5P2 — CID 170367474

About N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide

N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide (PubChem CID 170367474) has the molecular formula C29H35F2N5O5P2 and a molecular weight of 633.57 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide
• PubChem CID: 170367474
• Molecular Formula: C29H35F2N5O5P2
• Molecular Weight: 633.57 g/mol
• Exact Mass: 633.21
• IUPAC Name: N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide
• SMILES: COCC(CN)n1cccc(N2C[C@@H](c3c(F)cc(OC)cc3P)[C@H](NC(=O)c3ccc(NC(C)(F)P)cc3)C2=O)c1=O
• InChI: InChI=1S/C29H35F2N5O5P2/c1-29(31,43)34-17-8-6-16(7-9-17)26(37)33-25-20(24-21(30)11-19(41-3)12-23(24)42)14-36(28(25)39)22-5-4-10-35(27(22)38)18(13-32)15-40-2/h4-12,18,20,25,34H,13-15,32,42-43H2,1-3H3,(H,33,37)/t18?,20-,25-,29?/m0/s1
• InChIKey: HLJNBMYKBBCYSS-NBSWRTDOSA-N
• XLogP: 2.50
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide?

The IUPAC name of N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide (CID 170367474) is N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide.

What is the SMILES notation for N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide?

The canonical SMILES for N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide is COCC(CN)n1cccc(N2C[C@@H](c3c(F)cc(OC)cc3P)[C@H](NC(=O)c3ccc(NC(C)(F)P)cc3)C2=O)c1=O.

What is the InChIKey of N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide?

The InChIKey is HLJNBMYKBBCYSS-NBSWRTDOSA-N. The full InChI is InChI=1S/C29H35F2N5O5P2/c1-29(31,43)34-17-8-6-16(7-9-17)26(37)33-25-20(24-21(30)11-19(41-3)12-23(24)42)14-36(28(25)39)22-5-4-10-35(27(22)38)18(13-32)15-40-2/h4-12,18,20,25,34H,13-15,32,42-43H2,1-3H3,(H,33,37)/t18?,20-,25-,29?/m0/s1.

What are the key properties of N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide?

N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide has a molecular weight of 633.57 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[1-(1-amino-3-methoxypropan-2-yl)-2-oxo-3-pyridinyl]-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-3-yl]-4-[(1-fluoro-1-phosphanylethyl)amino]benzamide is sourced from PubChem (CID 170367474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).