4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C30H36N6O10 — CID 68598537

About 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68598537) has the molecular formula C30H36N6O10 and a molecular weight of 640.65 g/mol. Its IUPAC name is 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68598537
• Molecular Formula: C30H36N6O10
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.25
• IUPAC Name: 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC4C(OC)=NO[C@@H]4C3)c3ccccc3n2)CC1
• InChI: InChI=1S/C30H36N6O10/c1-3-44-30(42)35-12-10-34(11-13-35)29(41)21(8-9-26(38)39)32-27(40)22-14-23(18-6-4-5-7-20(18)31-22)45-17-25(37)36-15-19-24(16-36)46-33-28(19)43-2/h4-7,14,19,21,24H,3,8-13,15-17H2,1-2H3,(H,32,40)(H,38,39)/t19?,21?,24-/m1/s1
• InChIKey: PQBFJMOVWNCKEN-NFDBJIOVSA-N
• XLogP: 0.69
• TPSA: 189.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68598537) is 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC4C(OC)=NO[C@@H]4C3)c3ccccc3n2)CC1.

What is the InChIKey of 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is PQBFJMOVWNCKEN-NFDBJIOVSA-N. The full InChI is InChI=1S/C30H36N6O10/c1-3-44-30(42)35-12-10-34(11-13-35)29(41)21(8-9-26(38)39)32-27(40)22-14-23(18-6-4-5-7-20(18)31-22)45-17-25(37)36-15-19-24(16-36)46-33-28(19)43-2/h4-7,14,19,21,24H,3,8-13,15-17H2,1-2H3,(H,32,40)(H,38,39)/t19?,21?,24-/m1/s1.

What are the key properties of 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 640.65 g/mol, XLogP of 0.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[(6aS)-3-methoxy-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68598537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).