3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid

C33H37N5O7 — CID 71316200

About 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid

3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid (PubChem CID 71316200) has the molecular formula C33H37N5O7 and a molecular weight of 615.69 g/mol. Its IUPAC name is 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid
• PubChem CID: 71316200
• Molecular Formula: C33H37N5O7
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.27
• IUPAC Name: 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid
• SMILES: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/C33H37N5O7/c1-32(36-29(41)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)37(2)17-20)31(43)38-25(13-18-7-4-3-5-8-18)30(42)35-26(11-12-27(39)40)33(38,44)45-32/h3-10,16,20,22,24-26,34,44H,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,40)/t20-,22?,24-,25+,26+,32-,33+/m1/s1
• InChIKey: CXZPBEVCAUGOGC-PANVYSLLSA-N
• XLogP: 1.44
• TPSA: 164.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid?

The IUPAC name of 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid (CID 71316200) is 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid.

What is the SMILES notation for 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid?

The canonical SMILES for 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid is CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid?

The InChIKey is CXZPBEVCAUGOGC-PANVYSLLSA-N. The full InChI is InChI=1S/C33H37N5O7/c1-32(36-29(41)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)37(2)17-20)31(43)38-25(13-18-7-4-3-5-8-18)30(42)35-26(11-12-27(39)40)33(38,44)45-32/h3-10,16,20,22,24-26,34,44H,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,40)/t20-,22?,24-,25+,26+,32-,33+/m1/s1.

What are the key properties of 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid?

3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid has a molecular weight of 615.69 g/mol, XLogP of 1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid is sourced from PubChem (CID 71316200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).