[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C29H29N5O9 — CID 67223467

About [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 67223467) has the molecular formula C29H29N5O9 and a molecular weight of 591.58 g/mol. Its IUPAC name is [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 67223467
• Molecular Formula: C29H29N5O9
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.20
• IUPAC Name: [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4ccc(=O)[nH]c4c3)C2=O)ccc1C#N)C(=O)O
• InChI: InChI=1S/C29H29N5O9/c1-29(2,3)43-28(41)34(27(39)40)15-18-12-19(7-4-17(18)14-30)31-25(37)23(36)24-26(38)33(10-11-42-24)20-8-5-16-6-9-22(35)32-21(16)13-20/h4-9,12-13,23-24,36H,10-11,15H2,1-3H3,(H,31,37)(H,32,35)(H,39,40)/t23-,24-/m1/s1
• InChIKey: NZAIGBYXPUIZNF-DNQXCXABSA-N
• XLogP: 2.55
• TPSA: 202.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 67223467) is [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4ccc(=O)[nH]c4c3)C2=O)ccc1C#N)C(=O)O.

What is the InChIKey of [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is NZAIGBYXPUIZNF-DNQXCXABSA-N. The full InChI is InChI=1S/C29H29N5O9/c1-29(2,3)43-28(41)34(27(39)40)15-18-12-19(7-4-17(18)14-30)31-25(37)23(36)24-26(38)33(10-11-42-24)20-8-5-16-6-9-22(35)32-21(16)13-20/h4-9,12-13,23-24,36H,10-11,15H2,1-3H3,(H,31,37)(H,32,35)(H,39,40)/t23-,24-/m1/s1.

What are the key properties of [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 591.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 67223467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).