[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate

C32H46N4O9 — CID 129184395

IUPAC[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(O)c2O[C@@H]13
InChIInChI=1S/C32H46N4O9/c1-17-10-11-23(38)26-25(17)31-14-16-36(6)20(4)32(31,42)13-12-24(27(31)45-26)44-30(41)19(3)43-29(40)18(2)34-28(39)22(35-21(5)37)9-7-8-15-33/h10-12,18-20,22,27,38,42H,7-9,13-16,33H2,1-6H3,(H,34,39)(H,35,37)/t18-,19-,20+,22-,27-,31-,32+/m0/s1
InChIKeyXMKDZTGNXVNTJA-HLXVUOEASA-N
MW630.74 g/mol
LogP1.06
Rot. Bonds11

About [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate

[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate (PubChem CID 129184395) has the molecular formula C32H46N4O9 and a molecular weight of 630.74 g/mol. Its IUPAC name is [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate
PubChem CID129184395
Molecular FormulaC32H46N4O9
Molecular Weight630.74 g/mol
Exact Mass630.33
IUPAC Name[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(O)c2O[C@@H]13
InChIInChI=1S/C32H46N4O9/c1-17-10-11-23(38)26-25(17)31-14-16-36(6)20(4)32(31,42)13-12-24(27(31)45-26)44-30(41)19(3)43-29(40)18(2)34-28(39)22(35-21(5)37)9-7-8-15-33/h10-12,18-20,22,27,38,42H,7-9,13-16,33H2,1-6H3,(H,34,39)(H,35,37)/t18-,19-,20+,22-,27-,31-,32+/m0/s1
InChIKeyXMKDZTGNXVNTJA-HLXVUOEASA-N
XLogP1.06
TPSA189.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate?
The IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate (CID 129184395) is [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate.
What is the SMILES notation for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate?
The canonical SMILES for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(O)c2O[C@@H]13.
What is the InChIKey of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate?
The InChIKey is XMKDZTGNXVNTJA-HLXVUOEASA-N. The full InChI is InChI=1S/C32H46N4O9/c1-17-10-11-23(38)26-25(17)31-14-16-36(6)20(4)32(31,42)13-12-24(27(31)45-26)44-30(41)19(3)43-29(40)18(2)34-28(39)22(35-21(5)37)9-7-8-15-33/h10-12,18-20,22,27,38,42H,7-9,13-16,33H2,1-6H3,(H,34,39)(H,35,37)/t18-,19-,20+,22-,27-,31-,32+/m0/s1.
What are the key properties of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate?
[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate has a molecular weight of 630.74 g/mol, XLogP of 1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoate is sourced from PubChem (CID 129184395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).