(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate

C36H52N8O7 — CID 77487641

IUPAC(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc2c3c1OC1C(OC(=O)N4CCCCC4CNC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(C)=O)=CCC4C(C2)N(C)CCC314
InChIInChI=1S/C36H52N8O7/c1-20(41-21(2)45)32(46)42-25(9-7-15-39-34(37)38)33(47)40-19-23-8-5-6-16-44(23)35(48)50-28-13-11-24-26-18-22-10-12-27(49-4)30-29(22)36(24,31(28)51-30)14-17-43(26)3/h10,12-13,20,23-26,31H,5-9,11,14-19H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H4,37,38,39)
InChIKeyKPPAJHNGLGDVCG-UHFFFAOYSA-N
MW708.86 g/mol
LogP1.03
Rot. Bonds12

About (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate

(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 77487641) has the molecular formula C36H52N8O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID77487641
Molecular FormulaC36H52N8O7
Molecular Weight708.86 g/mol
Exact Mass708.40
IUPAC Name(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc2c3c1OC1C(OC(=O)N4CCCCC4CNC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(C)=O)=CCC4C(C2)N(C)CCC314
InChIInChI=1S/C36H52N8O7/c1-20(41-21(2)45)32(46)42-25(9-7-15-39-34(37)38)33(47)40-19-23-8-5-6-16-44(23)35(48)50-28-13-11-24-26-18-22-10-12-27(49-4)30-29(22)36(24,31(28)51-30)14-17-43(26)3/h10,12-13,20,23-26,31H,5-9,11,14-19H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H4,37,38,39)
InChIKeyKPPAJHNGLGDVCG-UHFFFAOYSA-N
XLogP1.03
TPSA202.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 163558823
[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate
CID 157059236
1-O-[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1,4-dicarboxylate
CID 89215201
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 129092505
3-[[1-[2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 71715780
3-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 77487633
[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid
CID 161489140
1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate
CID 159727156
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate
CID 146487914
3-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 123541513
(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 146487931
3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 163888863

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate (CID 77487641) is (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc2c3c1OC1C(OC(=O)N4CCCCC4CNC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(C)=O)=CCC4C(C2)N(C)CCC314.
What is the InChIKey of (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KPPAJHNGLGDVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N8O7/c1-20(41-21(2)45)32(46)42-25(9-7-15-39-34(37)38)33(47)40-19-23-8-5-6-16-44(23)35(48)50-28-13-11-24-26-18-22-10-12-27(49-4)30-29(22)36(24,31(28)51-30)14-17-43(26)3/h10,12-13,20,23-26,31H,5-9,11,14-19H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H4,37,38,39).
What are the key properties of (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?
(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 708.86 g/mol, XLogP of 1.03, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 77487641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).