(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C29H38N2O8 — CID 46912217

IUPAC(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCCC(=O)N[C@@H](CC(C)C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C29H38N2O8/c1-16(2)14-18(27(34)35)30-22(32)6-5-7-23(33)38-20-10-11-29(36)21-15-17-8-9-19(37-4)25-24(17)28(29,26(20)39-25)12-13-31(21)3/h8-10,16,18,21,26,36H,5-7,11-15H2,1-4H3,(H,30,32)(H,34,35)/t18-,21+,26-,28-,29+/m0/s1
InChIKeyNVXYQQZRTCFEGS-FNPNMFENSA-N
MW542.63 g/mol
LogP2.30
Rot. Bonds10

About (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46912217) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid
PubChem CID46912217
Molecular FormulaC29H38N2O8
Molecular Weight542.63 g/mol
Exact Mass542.26
IUPAC Name(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCCC(=O)N[C@@H](CC(C)C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C29H38N2O8/c1-16(2)14-18(27(34)35)30-22(32)6-5-7-23(33)38-20-10-11-29(36)21-15-17-8-9-19(37-4)25-24(17)28(29,26(20)39-25)12-13-31(21)3/h8-10,16,18,21,26,36H,5-7,11-15H2,1-4H3,(H,30,32)(H,34,35)/t18-,21+,26-,28-,29+/m0/s1
InChIKeyNVXYQQZRTCFEGS-FNPNMFENSA-N
XLogP2.30
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 70834541
(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 122671600
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid
CID 160815401
(2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129210930
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate
CID 122670990
(2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 122671405
(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate
CID 129161775
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-aminopropanoate
CID 122670379
(2S)-2-[[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]amino]-4-methylpentanoic acid
CID 140789107
bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647
4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobut-2-enoic acid
CID 90751781
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 71188057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 46912217) is (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CCCC(=O)N[C@@H](CC(C)C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NVXYQQZRTCFEGS-FNPNMFENSA-N. The full InChI is InChI=1S/C29H38N2O8/c1-16(2)14-18(27(34)35)30-22(32)6-5-7-23(33)38-20-10-11-29(36)21-15-17-8-9-19(37-4)25-24(17)28(29,26(20)39-25)12-13-31(21)3/h8-10,16,18,21,26,36H,5-7,11-15H2,1-4H3,(H,30,32)(H,34,35)/t18-,21+,26-,28-,29+/m0/s1.
What are the key properties of (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 542.63 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46912217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).