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

C31H43N7O8 — CID 71715780

IUPAC3-[[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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)N(C)CCNC(=O)C(CCCN=C(N)N)NC(=O)CC(=O)O)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H43N7O8/c1-37-13-10-31-18-7-9-22(27(31)46-26-21(44-3)8-6-17(25(26)31)15-20(18)37)45-30(43)38(2)14-12-34-28(42)19(5-4-11-35-29(32)33)36-23(39)16-24(40)41/h6,8-9,18-20,27H,4-5,7,10-16H2,1-3H3,(H,34,42)(H,36,39)(H,40,41)(H4,32,33,35)/t18-,19?,20+,27-,31-/m0/s1
InChIKeyIEGJTNORZGIEKP-OIRYYFHWSA-N
MW641.73 g/mol
LogP0.06
Rot. Bonds13

About 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

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 (PubChem CID 71715780) has the molecular formula C31H43N7O8 and a molecular weight of 641.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID71715780
Molecular FormulaC31H43N7O8
Molecular Weight641.73 g/mol
Exact Mass641.32
IUPAC Name3-[[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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)N(C)CCNC(=O)C(CCCN=C(N)N)NC(=O)CC(=O)O)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H43N7O8/c1-37-13-10-31-18-7-9-22(27(31)46-26-21(44-3)8-6-17(25(26)31)15-20(18)37)45-30(43)38(2)14-12-34-28(42)19(5-4-11-35-29(32)33)36-23(39)16-24(40)41/h6,8-9,18-20,27H,4-5,7,10-16H2,1-3H3,(H,34,42)(H,36,39)(H,40,41)(H4,32,33,35)/t18-,19?,20+,27-,31-/m0/s1
InChIKeyIEGJTNORZGIEKP-OIRYYFHWSA-N
XLogP0.06
TPSA211.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[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 with MolForge

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Related Compounds

[(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
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
(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
[(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-[[(2S)-1-[2-[[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-ethylamino]ethylamino]-6-amino-1-oxohexan-2-yl]amino]-3-oxopropanoic acid
CID 54575555
[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 71711501
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
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
[(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
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate
CID 159933483
[(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1O[C@H]1C(OC(=O)N(C)CCNC(=O)C(CCCN=C(N)N)NC(=O)CC(=O)O)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of 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?
The InChIKey is IEGJTNORZGIEKP-OIRYYFHWSA-N. The full InChI is InChI=1S/C31H43N7O8/c1-37-13-10-31-18-7-9-22(27(31)46-26-21(44-3)8-6-17(25(26)31)15-20(18)37)45-30(43)38(2)14-12-34-28(42)19(5-4-11-35-29(32)33)36-23(39)16-24(40)41/h6,8-9,18-20,27H,4-5,7,10-16H2,1-3H3,(H,34,42)(H,36,39)(H,40,41)(H4,32,33,35)/t18-,19?,20+,27-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.73 g/mol, XLogP of 0.06, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71715780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).