2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide

C48H52N8O10 — CID 25226253

About 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide

2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide (PubChem CID 25226253) has the molecular formula C48H52N8O10 and a molecular weight of 900.99 g/mol. Its IUPAC name is 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide
• PubChem CID: 25226253
• Molecular Formula: C48H52N8O10
• Molecular Weight: 900.99 g/mol
• Exact Mass: 900.38
• IUPAC Name: 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide
• SMILES: CN1C(=O)[C@H](NC(=O)Nc2cccc(OCC(=O)NCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C48H52N8O10/c1-55-22-19-47-40-29-15-16-35(57)42(40)66-43(47)33(17-18-48(47,63)36(55)23-29)52-39(60)26-64-25-37(58)49-20-21-50-38(59)27-65-31-12-8-11-30(24-31)51-46(62)54-44-45(61)56(2)34-14-7-6-13-32(34)41(53-44)28-9-4-3-5-10-28/h3-16,24,33,36,43-44,57,63H,17-23,25-27H2,1-2H3,(H,49,58)(H,50,59)(H,52,60)(H2,51,54,62)/t33-,36?,43-,44-,47-,48+/m0/s1
• InChIKey: NBMOEIGZDAQFLE-OZDMQJQSSA-N
• XLogP: 1.95
• TPSA: 232.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.99
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide?

The IUPAC name of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide (CID 25226253) is 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide is CN1C(=O)[C@H](NC(=O)Nc2cccc(OCC(=O)NCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide?

The InChIKey is NBMOEIGZDAQFLE-OZDMQJQSSA-N. The full InChI is InChI=1S/C48H52N8O10/c1-55-22-19-47-40-29-15-16-35(57)42(40)66-43(47)33(17-18-48(47,63)36(55)23-29)52-39(60)26-64-25-37(58)49-20-21-50-38(59)27-65-31-12-8-11-30(24-31)51-46(62)54-44-45(61)56(2)34-14-7-6-13-32(34)41(53-44)28-9-4-3-5-10-28/h3-16,24,33,36,43-44,57,63H,17-23,25-27H2,1-2H3,(H,49,58)(H,50,59)(H,52,60)(H2,51,54,62)/t33-,36?,43-,44-,47-,48+/m0/s1.

What are the key properties of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide?

2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide has a molecular weight of 900.99 g/mol, XLogP of 1.95, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[2-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide is sourced from PubChem (CID 25226253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).