(3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione

C30H39FN4O4 — CID 161017129

About (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione

(3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione (PubChem CID 161017129) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione.

Molecular Properties

• Compound Name: (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione
• PubChem CID: 161017129
• Molecular Formula: C30H39FN4O4
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.30
• IUPAC Name: (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione
• SMILES: C=C(N)NCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccnc2ccccc12)C(C)C)C(=O)CF
• InChI: InChI=1S/C30H39FN4O4/c1-19(2)24(17-27(36)23-12-14-34-25-10-5-4-9-22(23)25)30(39)35-15-7-11-26(35)28(37)16-21(29(38)18-31)8-6-13-33-20(3)32/h4-5,9-10,12,14,19,21,24,26,33H,3,6-8,11,13,15-18,32H2,1-2H3/t21-,24+,26+/m1/s1
• InChIKey: KKCKIWZMBKDICG-DSBYRVASSA-N
• XLogP: 3.98
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione?

The IUPAC name of (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione (CID 161017129) is (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione.

What is the SMILES notation for (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione?

The canonical SMILES for (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione is C=C(N)NCCC[C@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccnc2ccccc12)C(C)C)C(=O)CF.

What is the InChIKey of (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione?

The InChIKey is KKCKIWZMBKDICG-DSBYRVASSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-19(2)24(17-27(36)23-12-14-34-25-10-5-4-9-22(23)25)30(39)35-15-7-11-26(35)28(37)16-21(29(38)18-31)8-6-13-33-20(3)32/h4-5,9-10,12,14,19,21,24,26,33H,3,6-8,11,13,15-18,32H2,1-2H3/t21-,24+,26+/m1/s1.

What are the key properties of (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione?

(3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione has a molecular weight of 538.66 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione is sourced from PubChem (CID 161017129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).