(E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid

C29H39N5O6 — CID 134235198

About (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid

(E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid (PubChem CID 134235198) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
• PubChem CID: 134235198
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
• SMILES: CCC(O)C(=O)NC(C)C(=O)N1CCCC(C(=O)N[C@H](C)c2ccc3ccc(/C=C/C(C)(C)C(=O)O)cc3n2)N1
• InChI: InChI=1S/C29H39N5O6/c1-6-24(35)26(37)31-18(3)27(38)34-15-7-8-22(33-34)25(36)30-17(2)21-12-11-20-10-9-19(16-23(20)32-21)13-14-29(4,5)28(39)40/h9-14,16-18,22,24,33,35H,6-8,15H2,1-5H3,(H,30,36)(H,31,37)(H,39,40)/b14-13+/t17-,18?,22?,24?/m1/s1
• InChIKey: IPACPTIPQYKKNW-SLHXQMCXSA-N
• XLogP: 2.31
• TPSA: 160.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid?

The IUPAC name of (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid (CID 134235198) is (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid.

What is the SMILES notation for (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid?

The canonical SMILES for (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid is CCC(O)C(=O)NC(C)C(=O)N1CCCC(C(=O)N[C@H](C)c2ccc3ccc(/C=C/C(C)(C)C(=O)O)cc3n2)N1.

What is the InChIKey of (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid?

The InChIKey is IPACPTIPQYKKNW-SLHXQMCXSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-6-24(35)26(37)31-18(3)27(38)34-15-7-8-22(33-34)25(36)30-17(2)21-12-11-20-10-9-19(16-23(20)32-21)13-14-29(4,5)28(39)40/h9-14,16-18,22,24,33,35H,6-8,15H2,1-5H3,(H,30,36)(H,31,37)(H,39,40)/b14-13+/t17-,18?,22?,24?/m1/s1.

What are the key properties of (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid?

(E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid has a molecular weight of 553.66 g/mol, XLogP of 2.31, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[(1R)-1-[[1-[2-(2-hydroxybutanoylamino)propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid is sourced from PubChem (CID 134235198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).