3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid

C31H42N4O9 — CID 123792369

IUPAC3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)NCCN(C)C(=O)OC1=CCC2(O)C(C)N(CC3CC3)CCC23c2c(C)ccc(O)c2OC13
InChIInChI=1S/C31H42N4O9/c1-17-5-8-22(37)26-25(17)30-11-13-35(16-20-6-7-20)18(2)31(30,42)10-9-23(27(30)44-26)43-29(41)34(4)14-12-32-28(40)21(15-24(38)39)33-19(3)36/h5,8-9,18,20-21,27,37,42H,6-7,10-16H2,1-4H3,(H,32,40)(H,33,36)(H,38,39)
InChIKeyIBZXXXZXZDGNSK-UHFFFAOYSA-N
MW614.70 g/mol
LogP1.39
Rot. Bonds10

About 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid

3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid (PubChem CID 123792369) has the molecular formula C31H42N4O9 and a molecular weight of 614.70 g/mol. Its IUPAC name is 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid
PubChem CID123792369
Molecular FormulaC31H42N4O9
Molecular Weight614.70 g/mol
Exact Mass614.30
IUPAC Name3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)NCCN(C)C(=O)OC1=CCC2(O)C(C)N(CC3CC3)CCC23c2c(C)ccc(O)c2OC13
InChIInChI=1S/C31H42N4O9/c1-17-5-8-22(37)26-25(17)30-11-13-35(16-20-6-7-20)18(2)31(30,42)10-9-23(27(30)44-26)43-29(41)34(4)14-12-32-28(40)21(15-24(38)39)33-19(3)36/h5,8-9,18,20-21,27,37,42H,6-7,10-16H2,1-4H3,(H,32,40)(H,33,36)(H,38,39)
InChIKeyIBZXXXZXZDGNSK-UHFFFAOYSA-N
XLogP1.39
TPSA177.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

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CID 44298210
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CID 86303154
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CID 86303613
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CID 137348997
CID 137348997

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid (CID 123792369) is 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid is CC(=O)NC(CC(=O)O)C(=O)NCCN(C)C(=O)OC1=CCC2(O)C(C)N(CC3CC3)CCC23c2c(C)ccc(O)c2OC13.
What is the InChIKey of 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid?
The InChIKey is IBZXXXZXZDGNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O9/c1-17-5-8-22(37)26-25(17)30-11-13-35(16-20-6-7-20)18(2)31(30,42)10-9-23(27(30)44-26)43-29(41)34(4)14-12-32-28(40)21(15-24(38)39)33-19(3)36/h5,8-9,18,20-21,27,37,42H,6-7,10-16H2,1-4H3,(H,32,40)(H,33,36)(H,38,39).
What are the key properties of 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid?
3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid has a molecular weight of 614.70 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[2-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 123792369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).