5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid

C28H35N3O10 — CID 122671182

About 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid

5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid (PubChem CID 122671182) has the molecular formula C28H35N3O10 and a molecular weight of 573.60 g/mol. Its IUPAC name is 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
• PubChem CID: 122671182
• Molecular Formula: C28H35N3O10
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.23
• IUPAC Name: 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)CCC(=O)O)C(=O)OC(C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C28H35N3O10/c1-13(30-24(35)16(29)5-7-20(33)34)25(36)39-14(2)26(37)40-18-8-9-28(38)19-12-15-4-6-17(32)22-21(15)27(28,23(18)41-22)10-11-31(19)3/h4,6,8,13-14,16,19,23,32,38H,5,7,9-12,29H2,1-3H3,(H,30,35)(H,33,34)/t13?,14?,16?,19-,23+,27+,28-/m1/s1
• InChIKey: SSQGHLQAMRMZQQ-XKBOCBEBSA-N
• XLogP: -0.16
• TPSA: 197.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid (CID 122671182) is 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)OC(C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The InChIKey is SSQGHLQAMRMZQQ-XKBOCBEBSA-N. The full InChI is InChI=1S/C28H35N3O10/c1-13(30-24(35)16(29)5-7-20(33)34)25(36)39-14(2)26(37)40-18-8-9-28(38)19-12-15-4-6-17(32)22-21(15)27(28,23(18)41-22)10-11-31(19)3/h4,6,8,13-14,16,19,23,32,38H,5,7,9-12,29H2,1-3H3,(H,30,35)(H,33,34)/t13?,14?,16?,19-,23+,27+,28-/m1/s1.

What are the key properties of 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid has a molecular weight of 573.60 g/mol, XLogP of -0.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 122671182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).