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

C30H41N5O6 — CID 163645019

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

(E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid (PubChem CID 163645019) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is (E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
• PubChem CID: 163645019
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: (E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid
• SMILES: CC(NC(=O)C(O)C(C)C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(/C=C/C(C)(C)C(=O)O)cc3n2)N1
• InChI: InChI=1S/C30H41N5O6/c1-17(2)25(36)27(38)32-19(4)28(39)35-15-7-8-23(34-35)26(37)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(40)41/h9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,32,38)(H,40,41)/b14-13+/t18-,19?,23+,25?/m1/s1
• InChIKey: IHNBJOKIZHZQHW-VNMKYOJYSA-N
• XLogP: 2.55
• TPSA: 160.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid (CID 163645019) is (E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]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-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid?

The canonical SMILES for (E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid is CC(NC(=O)C(O)C(C)C)C(=O)N1CCC[C@@H](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-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid?

The InChIKey is IHNBJOKIZHZQHW-VNMKYOJYSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-17(2)25(36)27(38)32-19(4)28(39)35-15-7-8-23(34-35)26(37)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(40)41/h9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,32,38)(H,40,41)/b14-13+/t18-,19?,23+,25?/m1/s1.

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

(E)-4-[2-[(1R)-1-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid has a molecular weight of 567.69 g/mol, XLogP of 2.55, 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-[[(3S)-1-[2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid is sourced from PubChem (CID 163645019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).