(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

C30H39N4O9+ — CID 58241763

IUPAC(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
SMILESC=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@H](CC(=O)O)NC(C)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
InChIInChI=1S/C30H38N4O9/c1-5-13-34(4)14-10-29-24-18-6-7-21(25(24)43-26(29)20(36)8-9-30(29,41)22(34)15-18)42-28(40)33(3)12-11-31-27(39)19(16-23(37)38)32-17(2)35/h5-7,19,22,26,41H,1,8-16H2,2-4H3,(H2-,31,32,35,37,38,39)/p+1/t19-,22-,26-,29-,30+,34?/m0/s1
InChIKeyAEDHKJBDINGFJL-RHXHFJRXSA-O
MW599.66 g/mol
LogP0.27
Rot. Bonds10

About (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

(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 (PubChem CID 58241763) has the molecular formula C30H39N4O9+ and a molecular weight of 599.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58241763
Molecular FormulaC30H39N4O9+
Molecular Weight599.66 g/mol
Exact Mass599.27
IUPAC Name(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
SMILESC=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@H](CC(=O)O)NC(C)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
InChIInChI=1S/C30H38N4O9/c1-5-13-34(4)14-10-29-24-18-6-7-21(25(24)43-26(29)20(36)8-9-30(29,41)22(34)15-18)42-28(40)33(3)12-11-31-27(39)19(16-23(37)38)32-17(2)35/h5-7,19,22,26,41H,1,8-16H2,2-4H3,(H2-,31,32,35,37,38,39)/p+1/t19-,22-,26-,29-,30+,34?/m0/s1
InChIKeyAEDHKJBDINGFJL-RHXHFJRXSA-O
XLogP0.27
TPSA171.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-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-4a-olate
CID 25004483
[(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)-5-[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]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
CID 58241813
[(4R,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] 2-methylpropanoate iodide
CID 157269168
[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate
CID 58241803
[(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
CID 58241810
[(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
[(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
[(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-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate
CID 161124969
[(1R,2S,6R,14S,16R)-17-(cyclopropylmethyl)-2-hydroxy-17-methyl-5-oxo-7-oxa-17-azoniapentacyclo[14.1.1.02,14.06,14.08,13]octadeca-8(13),9,11-trien-9-yl] N-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-N-methylcarbamate
CID 148576551
[(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)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 131872788

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@H](CC(=O)O)NC(C)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5.
What is the InChIKey of (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?
The InChIKey is AEDHKJBDINGFJL-RHXHFJRXSA-O. The full InChI is InChI=1S/C30H38N4O9/c1-5-13-34(4)14-10-29-24-18-6-7-21(25(24)43-26(29)20(36)8-9-30(29,41)22(34)15-18)42-28(40)33(3)12-11-31-27(39)19(16-23(37)38)32-17(2)35/h5-7,19,22,26,41H,1,8-16H2,2-4H3,(H2-,31,32,35,37,38,39)/p+1/t19-,22-,26-,29-,30+,34?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.66 g/mol, XLogP of 0.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58241763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).