propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C29H40N4O4 — CID 144846792

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 144846792) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 144846792
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: C=CN(Cc1c(C)noc1C)CC(CC)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1
• InChI: InChI=1S/C29H40N4O4/c1-8-22(16-31(9-2)17-25-20(6)30-37-21(25)7)24-12-13-26-27(14-24)32(29(35)36-18(3)4)15-19(5)33(26)28(34)23-10-11-23/h9,12-14,18-19,22-23H,2,8,10-11,15-17H2,1,3-7H3/t19-,22?/m0/s1
• InChIKey: WIIJRYPYLMHNFS-YDNXMHBPSA-N
• XLogP: 5.93
• TPSA: 79.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 144846792) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is C=CN(Cc1c(C)noc1C)CC(CC)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1.

What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is WIIJRYPYLMHNFS-YDNXMHBPSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-8-22(16-31(9-2)17-25-20(6)30-37-21(25)7)24-12-13-26-27(14-24)32(29(35)36-18(3)4)15-19(5)33(26)28(34)23-10-11-23/h9,12-14,18-19,22-23H,2,8,10-11,15-17H2,1,3-7H3/t19-,22?/m0/s1.

What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).