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

C37H54N8O10 — CID 123541513

IUPAC3-[[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
SMILESCOc1ccc(C)c2c1OC1C(OC(=O)N3CCCCC3CNC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CC(=O)O)=CCC3(O)C(C)N(C)CCC213
InChIInChI=1S/C37H54N8O10/c1-21-10-11-25(53-4)31-30(21)36-14-17-44(3)22(2)37(36,52)13-12-26(32(36)55-31)54-35(51)45-16-6-5-8-23(45)19-42-33(50)24(9-7-15-40-34(38)39)43-28(47)20-41-27(46)18-29(48)49/h10-12,22-24,32,52H,5-9,13-20H2,1-4H3,(H,41,46)(H,42,50)(H,43,47)(H,48,49)(H4,38,39,40)
InChIKeyUFKXJPNTYYHZLZ-UHFFFAOYSA-N
MW770.88 g/mol
LogP-0.02
Rot. Bonds14

About 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

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 (PubChem CID 123541513) has the molecular formula C37H54N8O10 and a molecular weight of 770.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID123541513
Molecular FormulaC37H54N8O10
Molecular Weight770.88 g/mol
Exact Mass770.40
IUPAC Name3-[[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
SMILESCOc1ccc(C)c2c1OC1C(OC(=O)N3CCCCC3CNC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CC(=O)O)=CCC3(O)C(C)N(C)CCC213
InChIInChI=1S/C37H54N8O10/c1-21-10-11-25(53-4)31-30(21)36-14-17-44(3)22(2)37(36,52)13-12-26(32(36)55-31)54-35(51)45-16-6-5-8-23(45)19-42-33(50)24(9-7-15-40-34(38)39)43-28(47)20-41-27(46)18-29(48)49/h10-12,22-24,32,52H,5-9,13-20H2,1-4H3,(H,41,46)(H,42,50)(H,43,47)(H,48,49)(H4,38,39,40)
InChIKeyUFKXJPNTYYHZLZ-UHFFFAOYSA-N
XLogP-0.02
TPSA260.47 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid
CID 126656982
(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
2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]acetic acid
CID 71189721
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
[(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
[(1S,6R,7S,11R)-7-hydroxy-14-methoxy-5,17-dimethyl-12-oxa-5-azapentacyclo[9.7.0.01,7.03,6.013,18]octadeca-9,13,15,17-tetraen-10-yl] N-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 118258427
[(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
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
(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxybutanedioic acid
CID 129183665
(3S)-4-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid
CID 129184517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C)c2c1OC1C(OC(=O)N3CCCCC3CNC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CC(=O)O)=CCC3(O)C(C)N(C)CCC213.
What is the InChIKey of 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?
The InChIKey is UFKXJPNTYYHZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O10/c1-21-10-11-25(53-4)31-30(21)36-14-17-44(3)22(2)37(36,52)13-12-26(32(36)55-31)54-35(51)45-16-6-5-8-23(45)19-42-33(50)24(9-7-15-40-34(38)39)43-28(47)20-41-27(46)18-29(48)49/h10-12,22-24,32,52H,5-9,13-20H2,1-4H3,(H,41,46)(H,42,50)(H,43,47)(H,48,49)(H4,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 770.88 g/mol, XLogP of -0.02, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123541513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).