(2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

C27H34N4O9S — CID 5488019

About (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 5488019) has the molecular formula C27H34N4O9S and a molecular weight of 590.66 g/mol. Its IUPAC name is (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• PubChem CID: 5488019
• Molecular Formula: C27H34N4O9S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.20
• IUPAC Name: (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]3[C@H]1C5
• InChI: InChI=1S/C27H34N4O9S/c1-31-7-6-27-21-12-2-4-16(32)23(21)40-24(27)17(33)9-18(22(27)15(31)8-12)41-11-14(25(37)29-10-20(35)36)30-19(34)5-3-13(28)26(38)39/h2,4,13-15,18,22,24,32H,3,5-11,28H2,1H3,(H,29,37)(H,30,34)(H,35,36)(H,38,39)/t13-,14-,15+,18+,22+,24-,27+/m0/s1
• InChIKey: VVZYRFDANRQOGU-WGVGMDPXSA-N
• XLogP: -0.78
• TPSA: 208.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 5488019) is (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]3[C@H]1C5.

What is the InChIKey of (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The InChIKey is VVZYRFDANRQOGU-WGVGMDPXSA-N. The full InChI is InChI=1S/C27H34N4O9S/c1-31-7-6-27-21-12-2-4-16(32)23(21)40-24(27)17(33)9-18(22(27)15(31)8-12)41-11-14(25(37)29-10-20(35)36)30-19(34)5-3-13(28)26(38)39/h2,4,13-15,18,22,24,32H,3,5-11,28H2,1H3,(H,29,37)(H,30,34)(H,35,36)(H,38,39)/t13-,14-,15+,18+,22+,24-,27+/m0/s1.

What are the key properties of (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

(2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 590.66 g/mol, XLogP of -0.78, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 5488019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).