[(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

C29H41N5O6 — CID 71711501

IUPAC[(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
SMILESCC(=O)N[C@H](CCCCN)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C29H41N5O6/c1-17(35)32-20(6-4-5-12-30)27(37)31-13-15-34(3)28(38)39-23-10-7-18-16-21-19-8-9-22(36)26-29(19,11-14-33(21)2)24(18)25(23)40-26/h7,10,19-21,26H,4-6,8-9,11-16,30H2,1-3H3,(H,31,37)(H,32,35)/t19-,20+,21+,26-,29-/m0/s1
InChIKeyFOFQSVCRVBBWJG-GESOKAOESA-N
MW555.68 g/mol
LogP1.11
Rot. Bonds10

About [(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

[(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 (PubChem CID 71711501) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71711501
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Name[(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
SMILESCC(=O)N[C@H](CCCCN)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C29H41N5O6/c1-17(35)32-20(6-4-5-12-30)27(37)31-13-15-34(3)28(38)39-23-10-7-18-16-21-19-8-9-22(36)26-29(19,11-14-33(21)2)24(18)25(23)40-26/h7,10,19-21,26H,4-6,8-9,11-16,30H2,1-3H3,(H,31,37)(H,32,35)/t19-,20+,21+,26-,29-/m0/s1
InChIKeyFOFQSVCRVBBWJG-GESOKAOESA-N
XLogP1.11
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 46199491
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
tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate
CID 77430192
[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropyl carbonate
CID 58112625
[(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
2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane
CID 161250668
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
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N[C@H](CCCCN)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(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?
The InChIKey is FOFQSVCRVBBWJG-GESOKAOESA-N. The full InChI is InChI=1S/C29H41N5O6/c1-17(35)32-20(6-4-5-12-30)27(37)31-13-15-34(3)28(38)39-23-10-7-18-16-21-19-8-9-22(36)26-29(19,11-14-33(21)2)24(18)25(23)40-26/h7,10,19-21,26H,4-6,8-9,11-16,30H2,1-3H3,(H,31,37)(H,32,35)/t19-,20+,21+,26-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.68 g/mol, XLogP of 1.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71711501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).