[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate

C42H63N7O12 — CID 59185345

IUPAC[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C42H63N7O12/c1-38(2,3)59-34(52)45-25(13-12-19-44-33(46-35(53)60-39(4,5)6)47-36(54)61-40(7,8)9)32(51)43-20-22-49(11)37(55)57-27-15-14-24-23-28-42(56)17-16-26(50)31-41(42,18-21-48(28)10)29(24)30(27)58-31/h14-15,25,28,31,56H,12-13,16-23H2,1-11H3,(H,43,51)(H,45,52)(H2,44,46,47,53,54)/t25-,28+,31-,41-,42+/m0/s1
InChIKeyDPJJJFPLILTSFJ-LXFUIPFGSA-N
MW858.00 g/mol
LogP3.67
Rot. Bonds10

About [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate

[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 59185345) has the molecular formula C42H63N7O12 and a molecular weight of 858.00 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID59185345
Molecular FormulaC42H63N7O12
Molecular Weight858.00 g/mol
Exact Mass857.45
IUPAC Name[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C42H63N7O12/c1-38(2,3)59-34(52)45-25(13-12-19-44-33(46-35(53)60-39(4,5)6)47-36(54)61-40(7,8)9)32(51)43-20-22-49(11)37(55)57-27-15-14-24-23-28-42(56)17-16-26(50)31-41(42,18-21-48(28)10)29(24)30(27)58-31/h14-15,25,28,31,56H,12-13,16-23H2,1-11H3,(H,43,51)(H,45,52)(H2,44,46,47,53,54)/t25-,28+,31-,41-,42+/m0/s1
InChIKeyDPJJJFPLILTSFJ-LXFUIPFGSA-N
XLogP3.67
TPSA235.76 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate
CID 158636155
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(3S)-4-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-3-acetamido-4-oxobutanoic acid
CID 58241763
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
[(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,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate
CID 25003789
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
CID 77410345
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N,N-dimethylcarbamate
CID 53477123

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate (CID 59185345) is [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate is CN(CCNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is DPJJJFPLILTSFJ-LXFUIPFGSA-N. The full InChI is InChI=1S/C42H63N7O12/c1-38(2,3)59-34(52)45-25(13-12-19-44-33(46-35(53)60-39(4,5)6)47-36(54)61-40(7,8)9)32(51)43-20-22-49(11)37(55)57-27-15-14-24-23-28-42(56)17-16-26(50)31-41(42,18-21-48(28)10)29(24)30(27)58-31/h14-15,25,28,31,56H,12-13,16-23H2,1-11H3,(H,43,51)(H,45,52)(H2,44,46,47,53,54)/t25-,28+,31-,41-,42+/m0/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate?
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 858.00 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59185345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).