3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid

C31H43N5O8 — CID 54575555

About 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid

3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 54575555) has the molecular formula C31H43N5O8 and a molecular weight of 613.71 g/mol. Its IUPAC name is 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid
• PubChem CID: 54575555
• Molecular Formula: C31H43N5O8
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.31
• IUPAC Name: 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid
• SMILES: CCN(CCNC(=O)[C@H](CCCCN)NC(=O)CC(=O)O)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CCC314
• InChI: InChI=1S/C31H43N5O8/c1-3-36(15-13-33-29(41)20(6-4-5-12-32)34-24(38)17-25(39)40)30(42)43-23-10-7-18-16-21-19-8-9-22(37)28-31(19,11-14-35(21)2)26(18)27(23)44-28/h7,10,19-21,28H,3-6,8-9,11-17,32H2,1-2H3,(H,33,41)(H,34,38)(H,39,40)/t19-,20-,21+,28-,31?/m0/s1
• InChIKey: KWOWFNJHPYMDIV-JOKLLDCTSA-N
• XLogP: 0.95
• TPSA: 180.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid (CID 54575555) is 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid is CCN(CCNC(=O)[C@H](CCCCN)NC(=O)CC(=O)O)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CCC314.

What is the InChIKey of 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid?

The InChIKey is KWOWFNJHPYMDIV-JOKLLDCTSA-N. The full InChI is InChI=1S/C31H43N5O8/c1-3-36(15-13-33-29(41)20(6-4-5-12-32)34-24(38)17-25(39)40)30(42)43-23-10-7-18-16-21-19-8-9-22(37)28-31(19,11-14-35(21)2)26(18)27(23)44-28/h7,10,19-21,28H,3-6,8-9,11-17,32H2,1-2H3,(H,33,41)(H,34,38)(H,39,40)/t19-,20-,21+,28-,31?/m0/s1.

What are the key properties of 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid?

3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 613.71 g/mol, XLogP of 0.95, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 54575555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).