[(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

C27H39N5O5 — CID 46199491

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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)[C@@H](N)CCCCN)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H39N5O5/c1-31-13-10-27-17-7-8-20(33)24(27)37-23-21(9-6-16(22(23)27)15-19(17)31)36-26(35)32(2)14-12-30-25(34)18(29)5-3-4-11-28/h6,9,17-19,24H,3-5,7-8,10-15,28-29H2,1-2H3,(H,30,34)/t17-,18-,19+,24-,27-/m0/s1
InChIKeyZCDIIPHVXNZLEK-MURMZZOKSA-N
MW513.64 g/mol
LogP0.93
Rot. Bonds9

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-[[(2S)-2,6-diaminohexanoyl]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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 46199491) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 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-[[(2S)-2,6-diaminohexanoyl]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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID46199491
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)[C@@H](N)CCCCN)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H39N5O5/c1-31-13-10-27-17-7-8-20(33)24(27)37-23-21(9-6-16(22(23)27)15-19(17)31)36-26(35)32(2)14-12-30-25(34)18(29)5-3-4-11-28/h6,9,17-19,24H,3-5,7-8,10-15,28-29H2,1-2H3,(H,30,34)/t17-,18-,19+,24-,27-/m0/s1
InChIKeyZCDIIPHVXNZLEK-MURMZZOKSA-N
XLogP0.93
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 50.93
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-[[(2S)-2,6-diaminohexanoyl]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-[[(2R)-2-acetamido-6-aminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 71711501
[(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
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,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
(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;(2S)-2-aminopentanedioic acid
CID 131726789
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
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
(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
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209

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-[[(2S)-2,6-diaminohexanoyl]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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate (CID 46199491) 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-[[(2S)-2,6-diaminohexanoyl]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-[[(2S)-2,6-diaminohexanoyl]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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate is CN(CCNC(=O)[C@@H](N)CCCCN)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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is ZCDIIPHVXNZLEK-MURMZZOKSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-31-13-10-27-17-7-8-20(33)24(27)37-23-21(9-6-16(22(23)27)15-19(17)31)36-26(35)32(2)14-12-30-25(34)18(29)5-3-4-11-28/h6,9,17-19,24H,3-5,7-8,10-15,28-29H2,1-2H3,(H,30,34)/t17-,18-,19+,24-,27-/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-[[(2S)-2,6-diaminohexanoyl]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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 513.64 g/mol, XLogP of 0.93, 9 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-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 46199491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).