(2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C48H61N7O11 — CID 46877853

About (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 46877853) has the molecular formula C48H61N7O11 and a molecular weight of 912.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 46877853
• Molecular Formula: C48H61N7O11
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C48H61N7O11/c1-26(2)21-35(46(63)64)54-45(62)34(23-27-7-5-4-6-8-27)52-39(59)25-50-44(61)33(53-43(60)31(49)22-28-9-12-30(56)13-10-28)14-16-38(58)51-32-17-18-48(65)37-24-29-11-15-36(57)41-40(29)47(48,42(32)66-41)19-20-55(37)3/h4-13,15,26,31-35,37,42,56-57,65H,14,16-25,49H2,1-3H3,(H,50,61)(H,51,58)(H,52,59)(H,53,60)(H,54,62)(H,63,64)/t31-,32-,33-,34-,35-,37+,42-,47-,48+/m0/s1
• InChIKey: ZRQRPXGBXCPBLR-BENVESTFSA-N
• XLogP: 0.66
• TPSA: 281.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 46877853) is (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ZRQRPXGBXCPBLR-BENVESTFSA-N. The full InChI is InChI=1S/C48H61N7O11/c1-26(2)21-35(46(63)64)54-45(62)34(23-27-7-5-4-6-8-27)52-39(59)25-50-44(61)33(53-43(60)31(49)22-28-9-12-30(56)13-10-28)14-16-38(58)51-32-17-18-48(65)37-24-29-11-15-36(57)41-40(29)47(48,42(32)66-41)19-20-55(37)3/h4-13,15,26,31-35,37,42,56-57,65H,14,16-25,49H2,1-3H3,(H,50,61)(H,51,58)(H,52,59)(H,53,60)(H,54,62)(H,63,64)/t31-,32-,33-,34-,35-,37+,42-,47-,48+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 912.05 g/mol, XLogP of 0.66, 19 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-5-[[(4R,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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46877853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).