(2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C28H40FN7O2 — CID 174321869

About (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 174321869) has the molecular formula C28H40FN7O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174321869
• Molecular Formula: C28H40FN7O2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.32
• IUPAC Name: (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)/C(=C/N)N(N)CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cn1
• InChI: InChI=1S/C28H40FN7O2/c1-5-34(6-2)25(15-30)36(31)18-26(37)35-17-22(29)14-24(35)28(38)33-27(20-10-8-7-9-11-20)23-13-12-21(16-32-23)19(3)4/h7-13,15-16,19,22,24,27H,5-6,14,17-18,30-31H2,1-4H3,(H,33,38)/b25-15-/t22-,24+,27+/m1/s1
• InChIKey: PUMWNXHCCNNPGD-SLLHTLPZSA-N
• XLogP: 2.62
• TPSA: 120.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 174321869) is (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CCN(CC)/C(=C/N)N(N)CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cn1.

What is the InChIKey of (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is PUMWNXHCCNNPGD-SLLHTLPZSA-N. The full InChI is InChI=1S/C28H40FN7O2/c1-5-34(6-2)25(15-30)36(31)18-26(37)35-17-22(29)14-24(35)28(38)33-27(20-10-8-7-9-11-20)23-13-12-21(16-32-23)19(3)4/h7-13,15-16,19,22,24,27H,5-6,14,17-18,30-31H2,1-4H3,(H,33,38)/b25-15-/t22-,24+,27+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174321869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).